NIST 08031403293D 1 1.00000 -853.93736 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 31 0 0 0 0 0 0 0 0999 V2000 59.7043 54.2050 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 59.6468 52.7145 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 61.3772 52.2299 -0.3966 Cl 0 0 0 0 0 0 0 0 0 0 0 0 59.3049 51.9015 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6931 52.4031 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 59.1941 50.3783 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8620 53.2297 -2.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9312 52.7559 -3.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 58.0682 53.5861 -4.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9607 49.6847 2.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8390 48.1625 2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6973 54.5585 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 60.0738 54.8005 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 60.3594 54.3794 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 58.3485 52.2983 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 60.0550 52.1398 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 58.7819 51.3398 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 57.6716 52.5451 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 60.1115 49.9865 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 58.3706 50.1189 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 58.6606 54.2899 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 59.9037 53.1683 -2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 58.1420 51.7005 -3.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 56.8887 52.7907 -3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 57.3956 53.2231 -5.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 57.8278 54.6407 -4.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 59.0918 53.5440 -5.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 58.0505 50.0882 3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 59.7871 49.9319 3.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 58.6759 47.6945 3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 59.7484 47.7264 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 57.9992 47.8823 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 4 6 1 0 5 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 10 11 1 0 1 12 1 0 1 13 1 0 1 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 9 26 1 0 9 27 1 0 10 28 1 0 10 29 1 0 11 30 1 0 11 31 1 0 11 32 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. > 2014-08-03 > 67282-24-0 > B3LYP/6-31G* > 2.2909 debye > -853.937362157 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 51.9219 0.2558 53.8699 0.0563 65.5105 0.0198 75.8615 0.5646 88.2692 0.5501 143.6563 0.1896 147.4410 0.3118 156.7189 0.8417 237.9922 0.1120 240.8669 0.0165 246.4127 0.0842 256.3833 0.2792 280.0051 0.1261 285.3994 0.6624 304.5439 0.0611 351.6661 3.0156 374.4479 1.9349 418.9083 3.0053 494.9412 0.9996 551.1648 10.3492 564.5697 21.8706 744.8572 6.2855 745.9274 2.8760 795.1645 0.1136 799.4688 0.2750 847.2156 10.0690 912.8125 2.1504 912.9704 2.0680 923.2669 1.0007 945.1023 3.0762 969.2235 3.5692 1029.9266 6.7027 1034.3813 1.2241 1047.3745 2.7563 1069.1500 0.3740 1077.4431 1.0926 1110.4837 0.6511 1120.5761 6.8722 1134.1245 2.6303 1188.2748 19.5403 1195.7787 5.7134 1227.5571 7.3655 1265.9205 0.3951 1272.6419 6.6325 1307.0664 1.0251 1312.8179 1.3816 1339.4944 0.4536 1343.7923 4.6543 1352.7392 1.0840 1357.1923 4.8090 1392.2478 7.3107 1396.1437 5.5786 1423.7535 0.7863 1429.9520 1.4070 1440.0797 5.8424 1441.5141 0.3552 1443.1320 4.8184 1500.8621 0.1485 1504.0477 0.9308 1517.4431 1.0751 1518.4363 0.7681 1519.2329 3.2241 1528.2077 6.5690 1528.5556 0.8052 1529.4356 0.7108 1529.6341 5.3524 1533.0855 5.5811 1542.0736 3.6711 1542.6838 2.3206 3012.8569 4.5356 3018.9684 8.6502 3023.8351 26.2872 3025.1600 35.8876 3039.6680 14.7553 3040.0107 11.8656 3043.7009 50.3039 3043.9344 28.2560 3051.5440 22.0560 3052.0927 16.9404 3053.2408 14.8489 3069.3875 14.3110 3081.2616 5.1129 3092.1553 26.5747 3098.7683 15.6179 3108.4188 103.8679 3108.6725 42.7687 3112.5470 45.0767 3112.8201 42.6163 3124.1133 23.2605 3155.6700 19.6147 > 1.20393 GHz 0.39616 GHz 0.34793 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$