NIST 08031215013D 1 1.00000 -331.73618 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 24 0 0 0 0 0 0 0 0999 V2000 -0.1065 1.3373 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 0.4846 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 1.3213 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 0.5585 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 1.4944 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1845 0.7960 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -0.1060 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3066 1.8356 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 0.7069 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 1.9844 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 1.9781 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 -0.1924 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 -0.1650 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 1.9680 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 -0.1232 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.0822 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 2.1922 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 2.1074 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2008 0.1612 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4313 -0.5712 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 -0.9115 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4036 0.4762 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2881 1.3529 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1649 2.4582 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3339 2.5027 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 2 3 1 0 5 6 1 0 1 2 1 0 6 7 1 0 3 4 1 0 6 8 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 12 1 0 2 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 8 25 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 > 21035-52-9 > B3LYP/6-31G* > 0.8356 debye > -331.736175523 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 54.2055 0.3796 64.6309 0.8717 100.2694 0.1795 136.5917 0.6903 145.0938 2.3459 222.0734 0.0285 239.6514 0.4017 247.8762 0.0709 260.1407 0.8773 293.8863 0.1395 384.5660 0.3179 409.5350 0.1732 466.6125 0.4624 503.8128 0.9010 790.6335 47.5978 794.8017 24.0938 825.1679 1.1075 842.5806 5.2033 923.3234 1.7221 937.9115 1.0755 963.1149 3.0604 974.5523 0.0505 1003.6780 1.3800 1037.8789 3.3226 1066.0195 4.0939 1121.6672 0.2382 1138.1143 22.8893 1162.3800 43.6133 1174.4746 13.1870 1205.3850 1.6220 1230.5532 0.9147 1270.1712 1.4263 1306.0452 1.5160 1322.7971 14.4463 1341.0742 1.4641 1372.7510 6.8012 1385.0470 3.9344 1402.8401 18.7127 1429.6002 4.6258 1432.4214 7.8466 1447.0447 1.7075 1452.5178 3.0536 1506.0824 25.6621 1512.7563 0.4291 1520.6261 1.0292 1526.5053 7.0937 1526.7603 9.6274 1530.2598 2.1996 1534.0573 4.4689 1539.5438 12.1775 1546.6754 3.8063 1559.2104 0.4321 2920.8395 67.1001 2938.1049 104.3359 3000.1831 1.9613 3010.7866 28.9978 3035.0275 29.9443 3037.2193 20.8190 3041.3064 42.2132 3044.1149 14.4187 3050.6192 51.1543 3071.2215 37.5602 3096.7341 4.1013 3103.6801 79.7734 3109.0853 50.6246 3109.4818 41.3746 3116.2269 42.7238 3130.9446 30.8516 3457.5775 2.6444 > 5.77116 GHz 0.65237 GHz 0.61234 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$