NIST 07071513243D 1 1.00000 -825.95707 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 20 0 0 0 0 0 0 0 0999 V2000 0.9584 0.2645 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 0.0743 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 -1.3045 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 -2.4791 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4595 -1.5195 0.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1712 -0.7536 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 -1.5977 1.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 0.3564 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 1.4160 0.9661 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 1.2412 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 0.2163 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -0.5043 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -2.5528 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -3.4166 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 -2.3745 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 -0.7439 2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 -2.4519 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 -1.8513 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 1.3685 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 -0.3419 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 0.2693 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 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. > 2015-07-07 > 500015-61-2 > B3LYP/6-31G* > 3.7822 debye > -825.957067997 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 75.1481 0.3279 105.1057 0.1749 188.9348 0.0630 195.3156 0.0237 233.4318 0.0661 245.6101 1.1737 265.1234 2.8863 278.7598 0.8056 302.2211 0.1076 335.8913 0.9817 352.5456 1.4794 361.2092 0.0429 369.0451 2.4659 394.4178 1.5370 427.4541 10.4877 467.3110 4.3521 567.8697 8.4340 644.2050 3.1406 701.5448 25.4975 774.3904 31.9174 930.2175 5.7999 943.5476 0.2959 958.6323 0.6698 971.7974 1.8855 1023.7505 0.7066 1040.4141 0.1330 1126.9814 19.2166 1149.9084 13.0029 1182.2550 21.9264 1203.5550 19.4045 1235.4007 0.8354 1288.1206 4.2143 1418.0650 3.5643 1425.6755 11.5503 1437.2831 16.2816 1451.9606 4.1840 1505.4043 7.5646 1508.7242 0.7051 1515.5051 2.1510 1526.7210 0.1440 1530.2646 9.5891 1534.3686 8.1899 1545.3533 10.2161 1546.5164 4.3174 1695.2820 97.6972 3060.1933 5.4133 3064.1611 2.0386 3069.1412 25.9890 3072.9336 23.3483 3126.1800 1.7071 3132.0795 31.3953 3135.9183 7.3974 3139.5712 23.1351 3150.4036 15.1480 3154.7302 9.9903 3164.7842 13.0070 3195.9303 2.5220 > 1.59400 GHz 1.28211 GHz 1.11956 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$