NIST 07021513103D 1 1.00000 -1268.71176 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 38 0 0 0 0 0 0 0 0999 V2000 -0.6018 0.9369 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 0.9963 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -0.0429 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 -1.1672 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -1.1992 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 -0.1773 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9806 2.9542 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5366 1.7175 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 0.5959 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 0.7045 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 1.9484 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 3.0979 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 4.3297 -0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 -0.9641 -2.1726 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2974 2.1076 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 3.2437 -1.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 -2.3300 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -3.6443 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 -2.1221 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6692 -2.4606 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 1.8672 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 0.0363 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 -2.0373 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -0.2321 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 3.8415 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 1.6157 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 -0.1694 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 4.2541 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.5839 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 -3.8748 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 -4.4851 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 -2.0441 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4453 -2.9766 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -1.2222 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -2.6576 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -1.5442 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 -3.2894 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 23 1 0 0 0 0 6 5 1 0 0 0 0 6 24 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 10 2 0 0 0 0 12 13 1 0 0 0 0 12 11 1 0 0 0 0 13 28 1 0 0 0 0 15 1 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 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. > 2015-07-02 > 93310-91-9 > B3LYP/6-31G* > 3.0116 debye > -1268.71175950 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.9708 0.0598 33.2093 0.1487 45.6781 0.2243 75.3871 0.3165 91.2555 0.6778 131.2761 0.9762 149.0240 0.8361 166.1344 0.8429 196.6095 0.5904 209.1169 0.1993 233.2353 0.2117 255.3495 0.2138 272.0424 0.0492 310.9909 0.2095 330.1037 1.3565 332.1960 0.0073 340.2335 1.0145 352.6254 2.4061 367.5970 0.7425 375.8743 1.8431 403.1624 2.4373 422.1764 0.9049 432.1743 7.3934 448.7579 0.2863 464.4827 2.7371 497.7258 5.6736 529.5197 0.6786 541.2241 7.5984 572.3650 9.3263 606.8041 12.4198 651.3172 4.9206 659.1958 21.6625 692.0560 15.7080 725.8882 38.9662 742.7234 0.9110 773.9172 15.7592 789.1050 3.0864 823.7080 135.9562 843.5945 8.8628 847.2262 6.4426 857.8669 21.0542 862.3443 1.8303 871.6614 11.3848 918.2130 9.8238 938.6099 1.2376 948.8657 0.6655 965.5015 56.3712 968.6474 0.5526 973.6331 0.1085 982.1603 7.8139 988.2290 1.3435 1038.3092 5.8805 1054.2092 4.2733 1061.9576 0.0306 1116.5035 11.6933 1134.0271 23.1302 1151.2154 17.4499 1158.5490 5.1727 1183.3508 29.1995 1231.1589 64.1158 1237.5640 2.6237 1241.6803 1.2455 1263.9336 120.1394 1285.4054 326.9465 1300.7536 7.0687 1341.8630 62.1463 1346.6404 8.5956 1352.9090 1.8515 1369.6695 164.4111 1424.9947 29.9756 1427.4430 85.9645 1429.3762 1.9308 1453.3629 29.9149 1460.5586 1.3380 1462.2966 2.5404 1513.0694 0.0075 1515.6824 0.1268 1519.4608 0.1824 1522.9018 247.9860 1533.2696 9.0770 1539.0063 5.7357 1548.8699 10.1029 1558.0379 1.2623 1607.4013 12.7621 1627.6365 91.3583 1652.1057 178.1371 1666.1744 16.4695 1690.3413 157.3842 3045.5780 23.5314 3045.8475 23.8802 3053.3931 25.4810 3111.5439 3.4068 3112.3496 4.0421 3117.2922 22.2647 3120.2416 92.1127 3123.0804 19.5210 3125.6495 47.0901 3195.0384 12.0589 3213.0443 1.6846 3214.0372 8.1963 3215.3118 2.5497 3229.0163 5.1478 3230.0927 10.5005 3245.7732 0.6969 3282.3923 391.6496 > 0.52933 GHz 0.14988 GHz 0.12285 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$