NIST 07091508243D 1 1.00000 -764.02223 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 32 0 0 0 0 0 0 0 0999 V2000 -5.2630 -4.1969 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2559 -2.8546 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 -2.0147 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5902 -2.0574 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 -5.1348 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7806 -1.7730 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4691 -0.7342 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7576 -2.9056 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 -5.9916 -2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0232 -0.9498 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 0.2746 -0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8844 -0.7637 -2.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3383 -3.7358 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0935 -2.7392 -2.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7132 -1.7049 -3.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0952 -1.6122 -4.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2162 -4.7124 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -2.6264 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9268 -1.4939 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 -1.2394 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1381 -4.6025 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 -5.8051 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8230 -2.7462 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8838 -1.2582 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 -6.7068 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 -6.5607 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 -5.3647 -2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0791 -0.8151 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9912 0.0454 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9421 -1.4554 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7196 0.0768 -3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7957 -3.3693 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 2 0 0 0 0 7 4 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 12 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. > 2015-07-09 > 125-42-8 > B3LYP/6-31G* > 1.6992 debye > -764.022233161 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.4427 0.0090 40.8219 0.1587 52.4404 0.2216 97.5909 0.3787 119.9684 0.0157 130.6980 0.5291 143.6105 5.2725 154.5095 1.0881 165.4977 0.5591 189.4906 0.2844 205.7370 0.2296 220.5984 0.7225 228.3708 0.3159 283.1263 1.0229 315.8471 2.1481 336.3454 1.5800 360.6408 0.7964 383.6335 17.9875 385.9061 18.4887 430.8153 3.3703 464.0434 11.4020 503.1159 10.4370 520.9657 9.3011 551.9993 15.3331 625.1061 3.5160 636.9087 14.4690 667.1889 1.0483 680.1175 69.1302 719.8352 61.0207 737.7006 8.1067 740.2458 0.9886 750.0193 91.0343 782.9907 2.3308 807.1428 2.4890 885.2247 1.1046 915.8667 9.4144 945.2757 14.6185 969.7392 3.8706 978.4204 4.7958 1013.4748 0.6510 1027.6923 8.0281 1057.0963 7.2031 1079.9548 2.3521 1095.7388 3.4630 1102.9204 11.7753 1128.8170 18.8272 1150.0857 9.1285 1176.9825 7.5492 1199.1972 24.2420 1228.6959 25.6869 1302.9917 5.8684 1338.8947 251.3758 1344.1824 24.7150 1357.7608 3.8124 1385.7750 17.1194 1399.8356 9.1746 1421.1708 94.7105 1434.0242 104.7338 1437.1914 32.4473 1438.3572 6.0564 1447.7207 74.1831 1453.0869 9.8988 1504.4588 9.6664 1509.0931 6.6492 1519.9773 3.3912 1524.0200 11.0467 1527.7868 6.6905 1534.2782 7.8439 1537.9186 4.7896 1538.4209 6.5263 1725.0336 0.7837 1788.4175 290.5596 1821.5802 379.8160 1851.5622 435.9872 3029.6030 28.5443 3049.1501 33.8902 3052.4799 13.4835 3060.5682 23.9171 3091.7619 8.4420 3098.7482 2.8095 3113.9588 9.3235 3120.1894 42.3787 3123.3196 37.9252 3124.5744 24.8084 3127.7670 7.4415 3147.4027 21.7759 3164.0257 22.1942 3178.9094 4.6907 3593.1466 74.7164 3597.8899 59.0539 > 0.61427 GHz 0.44200 GHz 0.38055 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$