NIST 07021500313D 1 1.00000 -543.58935 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 5.3165 2.9985 2.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 1.9464 3.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 2.1138 2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 1.0801 3.7972 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 2.6618 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 1.1970 3.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2668 1.4918 1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 1.5484 2.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7440 1.1072 1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7533 2.1665 1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2122 1.7069 1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2210 2.7607 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0555 3.1529 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0756 3.9433 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9908 2.4212 3.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3838 3.5620 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 0.1732 2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 1.2922 4.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0853 1.7381 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 0.6168 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 1.4521 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 0.8736 2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 2.5759 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9254 0.8711 2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9336 0.1762 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5442 2.4298 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6234 3.0925 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4202 1.4400 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3503 0.7840 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1305 3.6841 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0618 3.0217 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2517 2.4022 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 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 > 106-32-1 > B3LYP/6-31G* > 1.7046 debye > -543.589350197 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.2542 0.2755 24.6096 0.1791 51.4505 0.2954 63.3375 0.1528 69.7304 0.4666 95.8640 0.2074 122.5984 0.0250 147.3907 3.7122 157.6497 2.0366 204.0425 0.2033 239.3659 2.0592 242.8524 0.0309 267.0610 0.9814 267.7904 0.2430 320.2414 10.2069 368.9684 6.0649 401.6307 0.2180 442.6288 2.5785 543.9218 1.9210 582.8475 4.3949 665.4686 0.5391 737.7155 4.6640 767.3156 5.1843 798.7959 3.9804 817.9479 0.6799 859.0542 2.1840 881.5909 5.9018 901.2791 1.0694 926.4494 6.6477 939.3072 5.2323 958.7856 0.3567 1027.0470 6.0461 1031.1542 1.9855 1052.8817 5.2621 1063.7487 15.2498 1082.7417 10.1939 1094.7030 2.3894 1140.1417 11.3141 1144.2149 8.3912 1151.0773 36.7510 1193.0554 4.4819 1211.5700 236.2340 1241.2755 190.7301 1253.4325 44.1597 1274.8886 52.2199 1306.5844 0.9138 1310.6164 16.4956 1328.4818 5.3836 1347.0207 0.9732 1351.8536 4.7205 1365.8504 1.3620 1396.2469 6.5640 1399.1642 41.9884 1422.7312 16.8888 1426.5824 10.5014 1429.9813 4.6865 1440.7994 1.2656 1452.2939 3.4555 1490.2131 13.6048 1510.8670 1.6660 1513.7108 1.3864 1516.8594 5.4150 1517.4580 2.1058 1527.4354 1.6504 1527.6483 4.0182 1529.8095 0.4641 1529.8987 4.9884 1541.4692 3.5085 1547.2012 4.5733 1817.8438 186.6368 3012.5410 1.6621 3016.3042 15.6385 3019.9223 8.5198 3028.2379 76.6996 3038.6339 16.6933 3040.9926 33.7483 3042.4526 17.0141 3052.4288 1.1487 3056.1746 12.5294 3061.0956 18.0357 3072.6739 39.2287 3072.7789 54.0883 3075.9557 15.9755 3087.0796 20.7685 3102.1656 51.4088 3105.2826 68.8356 3110.1405 47.0031 3110.2460 6.7754 3131.6580 26.7898 3140.6258 40.6639 > 3.66051 GHz 0.22668 GHz 0.22328 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$