NIST 07011520423D 1 1.00000 -549.18059 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 40 41 0 0 1 0 0 0 0 0999 V2000 4.8596 2.6910 3.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6329 1.9100 2.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0496 2.8572 2.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 2.4803 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 1.7628 3.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1295 3.7591 3.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6702 1.5125 1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 3.9696 1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 1.6047 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 0.9097 3.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3485 3.9517 2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8906 1.6987 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 1.4528 2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9519 2.6039 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2244 2.1867 4.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 3.6890 3.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 0.8893 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6955 3.3645 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 2.3913 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 2.7570 4.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 1.3172 4.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4580 3.3071 3.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 4.7338 3.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 0.8890 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 0.9601 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 4.2976 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 4.1772 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 4.6019 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 2.0192 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 0.6046 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.8607 4.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 -0.1228 3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1044 4.5684 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0426 4.5066 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5624 2.1463 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3241 0.7220 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 0.7875 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 2.4242 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3687 2.1017 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7891 2.7595 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 6 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 2 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 6 0 0 0 5 2 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 3 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 5 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 7 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 12 1 0 0 0 0 14 39 1 0 0 0 0 14 40 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. > 2015-07-01 > 54824-04-3 > B3LYP/6-31G* > 0.0848 debye > -549.180586993 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.0785 0.0008 43.8752 0.0013 72.8732 0.0022 132.7957 0.0049 146.4296 0.0085 181.8074 0.0311 208.6303 0.0237 220.9033 0.0100 249.7908 0.0278 279.4098 0.0581 289.8421 0.0944 312.6865 0.0203 331.9187 0.0063 393.1583 0.0678 419.9369 0.0937 442.7978 0.0630 452.3326 0.5985 471.9128 0.1108 480.8257 0.0856 544.7756 0.5712 571.7698 0.4054 606.2171 1.7434 729.6241 0.8103 787.1012 0.0236 798.6725 0.0010 815.6455 0.2812 840.9853 0.1862 854.4558 1.3800 861.2321 0.0262 869.6993 3.0933 904.3681 2.4818 912.5153 0.3021 929.7657 0.4135 933.9506 0.7174 962.4808 1.1945 977.0916 0.4532 992.8852 3.4292 1002.6188 4.2303 1026.4192 0.3284 1047.2232 0.3086 1057.0442 0.0334 1070.5215 1.3748 1076.7943 0.0945 1090.4011 0.5217 1100.1798 0.5749 1109.8177 1.0989 1113.4668 0.5908 1123.5246 1.0344 1142.4335 0.1659 1179.2705 0.3544 1191.7947 4.1533 1209.1575 1.2012 1230.4898 2.6551 1247.6645 0.4873 1283.0307 0.8902 1292.5898 0.7684 1300.9897 2.2247 1302.1007 1.0674 1310.5542 5.7384 1323.0018 0.1521 1344.6534 0.6152 1347.9896 0.1668 1357.8289 0.6949 1373.9964 1.7390 1380.3576 0.6172 1384.6537 1.3493 1389.4246 0.4684 1394.1808 3.0886 1397.3583 0.9292 1399.3667 1.1529 1401.1236 2.9318 1408.2550 1.1675 1417.0028 1.9977 1418.8061 0.5574 1420.0260 2.6211 1445.4371 10.5506 1506.3074 0.4322 1510.8537 0.2146 1513.2178 0.3549 1514.6365 1.5397 1516.2004 2.3626 1516.4729 1.5990 1519.6966 8.2390 1523.5251 10.4462 1534.2825 1.5503 1534.7697 0.8582 1536.1865 0.5167 1541.9925 2.4469 2994.5768 8.6687 2996.6380 4.2840 3006.9188 2.6071 3007.9571 17.7380 3014.3463 16.6471 3017.2912 6.9385 3017.9229 10.8825 3018.7137 35.8666 3019.3415 11.6823 3024.2455 27.1503 3024.9141 70.3794 3029.7467 80.9666 3031.3969 13.0035 3046.0773 3.8723 3050.5273 9.5472 3058.7529 37.1753 3061.4037 82.4299 3062.3274 64.1461 3066.0812 47.8910 3066.6055 121.6256 3067.3293 27.8057 3071.8914 34.4359 3075.5007 131.8320 3076.2196 89.8794 3109.4719 36.3951 3119.5653 42.1898 > 1.49168 GHz 0.30425 GHz 0.30340 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$