NIST 07251415433D 1 1.00000 -2491.61815 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 10.3845 -1.6985 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4977 -2.0367 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6843 -3.1953 0.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4447 -0.9203 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8554 -1.7036 -0.5348 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9484 0.5096 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 0.7021 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 0.6189 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 0.3375 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 0.1421 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0591 0.2278 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3282 0.0585 0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 0.8698 -1.9048 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 0.2192 1.2522 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5100 -0.2714 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9955 -0.4512 2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7488 -0.0258 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0972 0.0742 1.6575 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8492 0.5712 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 0.9193 -2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 -0.0735 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 0.5404 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9739 -1.1953 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5419 0.4025 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1992 -0.5260 3.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4421 0.7410 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8567 0.4500 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4456 -0.6456 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 1 2 1 0 11 12 1 0 2 4 1 0 8 13 1 0 9 14 1 0 12 15 1 0 4 5 1 0 15 16 1 0 16 1 1 0 4 17 1 0 4 18 1 0 6 11 2 0 11 10 1 0 10 9 2 0 9 8 1 0 8 7 2 0 6 7 1 0 6 19 1 0 7 20 1 0 10 21 1 0 15 22 1 0 15 23 1 0 16 24 1 0 16 25 1 0 17 26 1 0 17 27 1 0 17 28 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. > 2014-07-25 > 116402-59-6 > B3LYP/6-31G* > 3.4643 debye > -2491.61815372 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.0405 1.0480 16.3551 1.1021 20.2498 0.6815 42.0249 0.6881 66.0814 0.9089 86.1407 1.5467 113.1722 0.7181 149.7404 1.9910 167.5581 2.3875 191.8961 0.2989 199.1749 0.5649 206.4469 1.5476 237.6618 0.8799 251.5966 1.2066 275.7699 1.4726 295.3296 3.9251 301.6718 0.5429 317.0466 2.4285 331.8438 0.7347 336.8747 1.9686 380.7150 6.9437 434.6134 3.6099 453.9850 2.2352 463.0418 1.2995 477.9711 16.9522 501.8872 3.7644 553.8036 4.5307 590.5006 1.1532 619.3020 34.1710 682.9215 42.4200 688.9143 0.1727 700.0215 7.6100 711.5964 40.1022 763.9819 63.6285 787.9590 40.2316 824.2075 14.5325 851.0100 30.9357 871.7909 32.4564 950.6505 57.3049 951.8552 0.6035 968.6845 35.0192 1038.1274 28.8078 1061.9409 41.3759 1063.8965 48.0642 1097.8113 36.0147 1116.5275 55.9761 1135.7460 57.8262 1152.5461 155.5530 1160.3618 21.7297 1166.5891 3.7379 1246.4434 297.5152 1273.7732 186.5477 1284.0222 62.4535 1302.3510 81.3979 1325.5962 45.9553 1343.4139 77.2457 1413.9182 16.6024 1434.6047 10.1130 1445.7606 20.0247 1447.6244 10.9530 1506.9968 37.8048 1510.8754 8.6842 1517.6656 212.7893 1533.4746 0.2182 1536.1398 21.5941 1617.5362 33.2023 1652.5062 94.6829 1851.4093 254.7020 3029.2589 23.7748 3081.9047 3.0756 3084.1445 13.1054 3092.6850 24.9264 3157.0427 2.7074 3177.9688 3.8466 3189.8427 9.5460 3218.8390 2.7773 3232.4073 2.2981 3248.9028 2.2889 > 0.71857 GHz 0.09132 GHz 0.08665 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$