NIST 07101501203D 1 1.00000 -484.40965 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 29 0 0 0 0 0 0 0 0999 V2000 51.9674 29.5981 -0.7072 N 0 0 0 0 0 0 0 0 0 0 0 0 53.2683 28.9989 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4182 30.0154 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0811 29.9114 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7779 29.3608 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7708 30.5451 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2986 29.6661 1.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 56.9425 30.3590 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2341 31.5644 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 58.3027 29.7070 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 59.4617 30.7088 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7634 29.9029 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 53.1855 28.5047 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 53.4592 28.2255 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 54.4532 30.5492 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 54.2020 30.7682 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 55.7365 28.8317 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 55.9736 28.5909 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 49.8932 31.0008 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 49.0454 29.7284 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 56.9855 30.8874 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 56.7472 31.1302 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 48.2415 31.9198 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 49.1675 31.1086 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 49.8985 32.4322 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 58.2606 29.1836 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 58.4955 28.9330 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 60.4177 30.2130 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 59.5522 31.2222 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 59.3143 31.4769 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 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 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 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. > 2015-07-10 > 10264-24-1 > B3LYP/6-31G* > 3.3893 debye > -484.409647000 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.9075 3.2043 36.2174 4.4877 48.4645 0.2918 60.6179 0.7680 66.7632 0.8115 117.7023 0.7205 130.1914 0.4179 144.3608 0.1021 216.9534 1.7513 228.6566 2.6377 244.0777 0.8224 248.6361 0.0320 280.6227 3.3458 325.3464 20.7901 415.3780 9.6817 436.3322 56.0611 439.8730 19.0511 525.9555 12.2400 613.2914 1.3811 691.5819 0.7831 739.9729 4.8040 752.3931 0.1972 795.6545 1.3027 814.9537 4.3555 868.5818 1.4041 904.5722 1.2161 929.6765 3.2913 993.3643 0.7356 1015.1386 0.2789 1026.8424 2.0179 1044.2181 2.9431 1056.1805 1.4659 1070.1984 7.0593 1074.4220 0.4859 1108.9413 2.3898 1123.3608 1.1303 1147.2295 3.3816 1196.6463 2.6144 1235.7853 78.6794 1249.1667 74.9870 1270.2290 4.4857 1303.9023 8.4372 1306.5536 18.3824 1337.9225 3.6982 1343.1009 4.1169 1346.3815 2.3132 1356.4189 13.8437 1392.4931 14.9988 1400.3224 4.5537 1424.9178 0.2660 1428.6272 3.7382 1436.2525 4.4628 1443.1434 1.1317 1500.0048 3.7589 1503.2189 8.6574 1515.5019 0.2149 1516.1828 1.5077 1524.1611 1.8804 1525.0714 8.4546 1530.1564 5.7542 1534.9971 2.8182 1537.1576 4.4431 1543.5555 3.3320 1561.3231 238.8061 1780.0614 188.3899 3012.3615 0.6404 3015.1038 5.9692 3023.1873 13.4933 3027.9640 68.8086 3035.8725 22.6455 3036.4033 12.5635 3041.7453 42.3302 3044.5712 34.0885 3049.1023 15.5600 3061.0035 25.7120 3066.5838 24.5522 3070.3936 25.1694 3081.5299 77.6920 3106.0985 68.4062 3110.9687 44.4619 3124.2635 35.7280 3135.0082 9.5923 3152.1471 15.6645 3622.5140 13.4009 > 3.16640 GHz 0.27514 GHz 0.26909 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$