NIST 06201407273D 1 1.00000 -1355.93317 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 14 0 0 0 0 0 0 0 0999 V2000 6.2926 1.8776 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8018 0.6255 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9134 2.0415 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 0.9697 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 -0.2855 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 1.2289 -0.5083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -1.6466 0.2598 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9783 -0.4577 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2610 0.4347 -0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -0.6827 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9681 1.4073 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9681 2.6954 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4827 3.0027 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4116 -1.4160 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 4 6 1 0 5 7 1 0 9 10 2 0 9 11 2 0 1 2 1 0 2 8 2 0 8 5 1 0 5 4 2 0 4 3 1 0 1 3 2 0 1 12 1 0 3 13 1 0 8 14 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-06-20 > 99-54-7 > B3LYP/6-31G* > 2.6825 debye > -1355.93316849 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 55.4976 0.0049 91.5424 3.0970 174.0490 0.4259 180.7727 2.2583 203.4405 0.3101 297.1650 2.1591 314.8203 0.1482 354.8680 0.8616 451.0136 2.6232 456.8132 2.0351 537.9513 0.0011 540.3183 8.5252 579.5590 16.9760 686.9440 13.5026 693.4050 0.5624 751.2453 26.8294 780.3758 27.8562 848.2792 13.2601 899.4969 54.1935 928.5905 16.3901 980.1420 0.2631 1047.8920 37.8031 1127.1939 2.3685 1162.3959 0.4168 1165.1271 111.5696 1276.8330 5.8891 1343.8991 10.1116 1397.2433 345.2508 1423.9094 19.7413 1499.2784 56.7230 1612.7232 114.0194 1629.2947 45.7812 1668.3614 86.2322 3231.7158 0.3587 3260.0117 3.6992 3262.5979 8.8708 > 1.60004 GHz 0.50071 GHz 0.38136 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$