NIST 08031215073D 1 1.00000 -495.38575 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 21 0 0 0 0 0 0 0 0999 V2000 -1.5179 -2.3060 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 -1.2898 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8518 -1.9250 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -0.6479 -0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 -2.7977 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -3.0174 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 -1.5527 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 0.2410 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 -0.0029 -0.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 -1.9974 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8176 -0.5309 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.7534 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 -3.3548 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6442 -2.6718 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 -3.5984 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 -3.9851 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 1.2863 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 -2.1701 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 0.4324 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 0.0464 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 2 1 1 0 1 3 2 0 3 4 1 0 4 8 2 0 8 9 1 0 2 9 2 0 5 6 1 0 6 10 2 0 10 12 1 0 12 11 2 0 11 7 1 0 5 7 2 0 1 13 1 0 3 14 1 0 5 15 1 0 6 16 1 0 8 17 1 0 10 18 1 0 11 19 1 0 12 20 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. > 2012-08-03 > 3438-48-0 > B3LYP/6-31G* > 2.6511 debye > -495.385746497 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.6557 1.1116 94.4947 0.0140 162.1079 1.0569 233.2153 1.2987 328.0685 0.0901 376.6798 2.6358 414.1178 0.0689 419.2691 0.8106 470.5657 3.9046 583.1312 0.9246 629.8884 8.5890 636.4040 15.6701 694.5757 4.2857 705.4581 21.7559 764.4644 53.0772 780.4046 8.0890 816.2772 2.0317 855.9421 7.0818 864.7538 3.9385 941.1068 0.7722 977.3869 0.3908 979.6102 0.3378 1006.9773 1.5120 1010.6879 7.9736 1013.6615 0.0780 1018.8503 3.2766 1051.2829 0.7168 1080.8755 4.3758 1106.5892 0.5303 1122.6925 5.5618 1194.2311 0.2526 1204.5938 4.6120 1217.8122 5.4497 1249.4634 5.4811 1317.2285 26.0173 1333.9586 3.6696 1365.1331 4.7395 1372.2714 3.3722 1433.6650 50.4227 1489.9687 16.5320 1512.9415 53.3446 1546.6018 3.5445 1598.5498 58.6983 1632.3055 276.0006 1642.8296 1.6621 1662.7286 0.0026 3175.4961 32.7452 3185.0977 5.1321 3185.8764 33.8629 3194.3111 9.7642 3204.1420 26.5141 3212.6166 17.9519 3231.1093 12.0095 3235.0414 2.8044 > 2.98955 GHz 0.56346 GHz 0.47628 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$