NIST 08101209293D 1 1.00000 -875.62346 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 33 0 0 0 0 0 0 0 0999 V2000 -2.6825 -1.0165 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 0.2057 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6643 1.3969 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 1.4074 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 2.6377 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 2.6426 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 -1.0857 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 0.1616 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -2.2688 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 -2.2962 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 -1.0505 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 0.1752 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 1.4225 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9817 1.4074 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 0.2191 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -1.0208 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -2.1942 0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 -2.2054 -0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -3.2752 -0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7213 -2.0746 0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 0.1914 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 2.3404 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 3.5696 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 3.5822 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -3.2161 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 -3.2418 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 2.3524 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 0.2377 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.9933 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 -2.0853 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 1 18 1 0 18 19 2 0 18 20 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 2 0 11 9 1 0 9 10 2 0 10 7 1 0 1 7 2 0 7 8 1 0 4 8 1 0 8 12 2 0 13 12 1 0 11 12 1 0 2 21 1 0 3 22 1 0 5 23 1 0 6 24 1 0 9 25 1 0 10 26 1 0 14 27 1 0 15 28 1 0 17 29 1 0 17 30 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. > 2012-08-10 > 30269-02-4 > B3LYP/6-31G* > 7.0233 debye > -875.623456861 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 47.9010 0.9186 61.0032 1.4631 86.4159 3.1677 131.6291 0.6485 187.0100 2.4775 220.0476 5.5329 235.9495 4.3566 268.3729 0.7908 290.1339 2.3482 318.9549 3.4771 330.6610 2.5379 341.9259 16.5456 397.2418 1.4251 409.1618 1.0599 438.9936 3.8117 468.1263 28.5630 493.9419 0.9073 508.7585 16.1484 519.0567 0.2629 528.6975 9.0251 555.6363 79.3076 562.3658 361.7460 583.8821 7.0726 606.5591 10.0758 632.2847 12.1419 639.4349 16.6329 691.6705 3.1658 706.5419 0.1387 725.6151 20.8239 732.2353 3.1861 755.5935 7.2323 792.9767 13.4949 802.0513 6.3819 818.9205 2.8057 828.6636 9.1371 837.4563 5.1270 840.1926 34.3691 870.9917 58.1871 881.2521 19.7021 930.7416 16.5368 939.1734 1.3972 970.0876 0.7486 975.8165 1.3666 981.4303 0.4504 1030.5392 15.5144 1085.6302 21.8815 1137.1054 0.6315 1168.0758 13.1189 1183.2292 13.4927 1201.0433 38.6849 1217.0494 96.7470 1220.3579 9.1916 1226.0969 4.0858 1262.5375 106.2939 1280.1976 5.1178 1319.7638 190.3030 1361.9132 428.1666 1373.5154 32.7367 1378.9697 262.8879 1408.1716 3.1355 1416.6491 6.1504 1444.7721 24.4792 1452.7512 1.1971 1467.2979 14.1568 1504.8334 1.8021 1534.0984 109.7999 1560.5847 54.5987 1584.4787 29.6816 1616.7258 61.6215 1639.2375 136.7973 1650.1028 41.3337 1659.7279 56.6375 1673.6934 88.1219 1699.4588 188.8175 3177.1739 15.2135 3181.3678 2.8003 3194.1107 16.8633 3195.8578 18.8067 3197.7255 10.1659 3202.1771 35.4276 3255.8211 1.0212 3287.6580 4.4139 3569.7817 39.0664 3667.6686 15.1165 > 0.64887 GHz 0.27165 GHz 0.19219 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$