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֮ǰÓÃÈçϽṹ×÷¼ÆË㣺 %chk=aminoalcol-boc.chk # opt rb3lyp/6-31g* freq=raman pop=full amino-boc 0 1 0 1 C 2.48522800 1.78517800 -0.01145900 C 2.60848200 0.45199600 -0.00986700 C 3.92955500 -0.27076400 -0.03279300 C 1.40862200 -0.43995400 0.01688300 O 1.47853300 -1.65419100 0.02233100 O 0.23469700 0.23274200 0.03293100 C -0.95351000 -0.58065400 0.06746900 C -2.14589900 0.36192700 -0.01986500 N -3.38377700 -0.40806000 0.00597500 C -4.57855700 0.42931900 0.01969100 H 1.51453500 2.26739600 0.00659200 H 3.36099300 2.42867100 -0.03040100 H 4.03641100 -0.91784100 0.84506700 H 4.00218400 -0.92557400 -0.90843300 H 4.76198900 0.43832200 -0.05211800 H -0.93040600 -1.28651400 -0.77087600 H -0.97851700 -1.16352400 0.99269700 H -2.13846500 1.02905900 0.85120300 H -2.03909900 1.00656100 -0.91335100 H -4.61589800 0.99233600 0.95962400 H -4.63335500 1.15922200 -0.80959900 H -5.46856200 -0.20666900 -0.02323000 C -3.42843057 -1.28465278 -1.17321589 O -2.85035956 -0.60785565 -2.29244756 O -2.63428540 -2.57243507 -0.88590031 C -1.43755672 -2.57910211 -1.66864933 C -1.64997961 -3.44568580 -2.92384223 H -1.38725729 -2.88238525 -3.79480117 H -1.03308242 -4.31787736 -2.86367800 H -2.67719163 -3.73890139 -2.98516170 C -0.28122408 -3.15980270 -0.83361541 H 0.65278069 -2.87427846 -1.27066345 H -0.33786972 -2.78150875 0.16567681 H -0.35515764 -4.22709457 -0.81567395 C -1.09268230 -1.13899767 -2.09145047 H -1.53007648 -0.44975101 -1.39969519 H -0.03007987 -1.01348901 -2.09631375 H -1.47827012 -0.95316135 -3.07210683 ¼ÆËãÍêºó£¬µÃµ½ÕâÑùµÄ×ø±ê£¨ÎÒÊÇÓÉoutÎļþÖ±½Óд³öµÄÒ»¸ö×ø±ê½á¹û£© Bq 0.48868400 0.41539200 0.45811600 C 3.06355300 2.06731400 0.37485900 C 2.92407300 1.08113700 1.26976300 C 3.98503000 0.69258900 2.26554500 C 1.67084400 0.26967000 1.34356700 O 1.50875600 -0.64228600 2.13118500 O 0.72744800 0.64607700 0.44753300 C -0.49537600 -0.11431900 0.46924500 C -1.40437800 0.49498200 -0.59754100 N -2.71585500 -0.14179100 -0.63187400 C -3.78168900 0.43757700 0.17376400 H 2.27608800 2.31567200 -0.32754600 H 3.97801000 2.65260200 0.32432400 H 3.61210400 0.78648500 3.29168600 H 4.27530100 -0.35629800 2.13818800 H 4.87313300 1.32090500 2.15399200 H -0.28178800 -1.16354300 0.24859200 H -0.94243900 -0.05936100 1.46717200 H -1.55097100 1.56010300 -0.38647800 H -0.92710000 0.41135700 -1.57533200 H -3.50883700 0.45634200 1.23675500 H -3.99222800 1.46555400 -0.14817800 H -4.67686000 -0.16943300 0.04687200 C -2.97453500 -1.28657600 -1.34829600 O -4.06724300 -1.83127300 -1.39661700 O -1.85213200 -1.71339600 -1.98149800 C -1.88028600 -2.89811700 -2.85624700 C -2.24575600 -4.14416300 -2.04296400 H -2.14903400 -5.03507200 -2.67380300 H -1.56484100 -4.25594800 -1.19181100 H -3.26949500 -4.08327900 -1.67174600 C -0.43291500 -2.97862500 -3.34923700 H -0.31228600 -3.83383600 -4.02236900 H -0.15681700 -2.06899300 -3.89271100 H 0.25686800 -3.10148400 -2.50780200 C -2.84013600 -2.66425100 -4.02756600 H -2.57218200 -1.74609900 -4.56236700 H -2.76948800 -3.50012500 -4.73285000 H -3.87076600 -2.58348200 -3.67939600 ÎÒÖ±½ÓÓÃGV4²é¿´¼ÆËã½á¹ûµÄfreqʱ£¬·¢ÏÖÓÐÒ»¸öƵÂʶÔÓ¦µÄºÃÏñÊÇÒ»¸öµç×ÓÔÚ¶¯À´¶¯È¥£¬¶ø²»ÊÇÒ»¸öÔ×Ó£¬¾ÍÊÇÕâ¸ö×ø±êÀï¶à³öµÄ£º Bq 0.48868400 0.41539200 0.45811600 ¸ßÈ˳öÀ´½âÊÍһϡ£Ð»Ð»£¡ |
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