NIST 07011514173D 1 1.00000 -770.56791 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 37 0 0 0 0 0 0 0 0999 V2000 3.7926 3.6820 5.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 3.0759 4.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 3.4540 6.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 3.3495 3.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 2.1040 3.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 4.5575 7.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 2.1666 7.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 2.5643 2.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9040 4.1839 3.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 1.7998 2.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 1.5591 4.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 4.3857 8.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 1.9941 8.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 2.6152 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 4.2388 2.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 0.9308 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 0.6943 3.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 3.1019 9.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 3.4601 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 0.3715 1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 4.4722 5.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 5.5587 7.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9839 1.2999 6.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 4.7880 4.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 1.8040 5.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 5.2537 9.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 0.9903 8.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 2.0101 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5926 4.8907 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 0.6997 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 0.2698 3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 2.9651 9.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0873 3.5123 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -0.3079 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 6 22 1 0 0 0 0 7 13 2 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 5 1 0 0 0 0 10 16 2 0 0 0 0 11 5 2 0 0 0 0 11 25 1 0 0 0 0 12 6 1 0 0 0 0 12 26 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 8 2 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 11 1 0 0 0 0 17 31 1 0 0 0 0 18 12 2 0 0 0 0 18 32 1 0 0 0 0 19 14 1 0 0 0 0 19 33 1 0 0 0 0 20 17 2 0 0 0 0 20 34 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 > 1836-87-9 > B3LYP/6-31G* > 0.8665 debye > -770.567911625 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.3264 0.0175 47.1009 0.0970 73.3174 0.1633 107.3882 0.6387 140.5310 0.0165 151.3276 0.8347 178.6850 0.1369 206.3038 0.2523 268.7550 0.3175 289.3774 0.0473 344.5954 0.9809 408.6447 1.4061 419.1160 0.7081 433.9015 0.3761 439.2194 1.2336 457.2492 2.6037 514.1007 1.3282 521.5659 1.5686 555.2762 3.8615 574.1247 0.1624 598.0559 11.6329 633.2791 2.7178 635.8937 1.6238 640.9274 2.8112 678.8566 0.4149 712.3599 25.9357 736.6996 12.6333 748.5351 44.5524 757.0283 5.9503 770.6306 8.1497 788.3949 5.8341 797.7269 35.3941 801.2410 5.6173 851.3594 0.2192 863.3598 0.6132 879.3231 2.1410 885.7806 3.1770 895.8299 4.1392 927.8229 1.7424 934.6753 0.6348 949.4819 1.5970 957.3797 8.2936 973.6426 1.2121 975.6302 0.2776 984.3485 0.0709 999.4874 0.9900 1016.7093 1.1795 1026.1734 1.9211 1057.8739 1.3677 1058.7156 1.8818 1065.6904 2.3699 1105.6140 0.9769 1114.0003 3.2849 1140.5957 1.1572 1169.1714 1.5035 1190.8355 1.5349 1193.2704 0.0102 1197.3493 0.2346 1214.7856 2.0828 1220.1881 0.3079 1253.1461 7.5003 1268.4054 0.7254 1315.5395 7.2122 1334.9403 0.5940 1344.7341 1.4722 1352.9544 6.7511 1367.9262 0.2872 1398.1439 13.8167 1410.5437 1.5484 1488.9856 37.7872 1494.1099 6.6917 1497.7697 29.2617 1520.7110 4.4906 1524.8312 2.2596 1543.2165 17.8054 1630.3281 2.0372 1631.5660 0.3705 1637.5209 1.2021 1654.3657 1.6772 1659.6284 6.7730 1660.0634 1.9341 1689.9253 19.3825 3143.8388 10.1681 3179.0985 3.4113 3179.9168 5.3336 3181.3908 1.7287 3185.4426 2.1184 3187.3805 0.2007 3191.8576 9.1558 3196.0208 27.7153 3197.0271 25.1051 3205.6485 49.6415 3208.1579 70.2434 3208.4766 7.3936 3216.0915 7.6891 3234.3640 7.5452 > 0.57455 GHz 0.23690 GHz 0.17332 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$