NIST 08031215023D 1 1.00000 -517.64114 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 0 0 0 0 0 0999 V2000 6.4410 1.6463 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8768 0.4989 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 1.9437 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9006 -0.3584 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3489 0.1696 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5464 -0.0814 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 1.0744 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 1.2603 -0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8254 -0.7452 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2500 -1.0784 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3799 -1.3279 -0.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 2.4153 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1734 2.3347 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 2.8481 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -1.2550 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9476 1.0871 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5569 -0.3344 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7921 -0.7407 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2451 -1.6756 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6409 -0.2539 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 2.3614 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 3.3371 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 2.4299 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 9 1 0 7 8 1 0 8 12 1 0 9 10 1 0 10 11 3 0 1 2 1 0 2 4 2 0 4 6 1 0 6 7 2 0 7 3 1 0 1 3 2 0 1 13 1 0 3 14 1 0 4 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 9 19 1 0 9 20 1 0 12 21 1 0 12 22 1 0 12 23 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 > 22442-48-4 > B3LYP/6-31G* > 5.0563 debye > -517.641135080 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.4653 0.2705 53.5511 0.6175 62.4066 7.1139 100.4900 8.3550 164.7616 2.9036 200.1865 1.1657 228.7202 2.3337 256.2443 0.0915 332.8131 1.5553 375.0819 3.8582 400.2950 0.5119 426.7136 0.0402 444.0406 0.5184 502.8165 0.2006 548.3871 11.9986 570.4944 14.8556 653.7648 0.4759 728.0478 1.3305 765.7139 4.0709 773.3439 0.7355 825.7802 12.0489 843.3330 27.7158 855.1105 12.4780 938.8158 0.2550 956.3341 0.4128 966.4642 0.1683 1014.9826 0.0957 1024.6450 0.1171 1032.5946 0.3216 1078.4535 54.3810 1143.7270 7.2013 1184.5640 0.8010 1198.1960 3.8232 1210.7520 23.8129 1218.0792 7.1082 1236.6842 0.1137 1299.7118 253.3757 1306.3931 10.5812 1319.0552 15.0205 1348.9310 21.1202 1374.5339 26.0322 1390.1136 5.7258 1469.9839 0.9153 1497.5180 3.2716 1499.7875 15.9731 1520.7410 5.6752 1521.8532 4.6814 1534.1658 42.8835 1567.6035 106.9778 1633.3809 11.8823 1675.7192 61.6428 2366.8916 12.2533 3026.1453 55.2022 3058.1575 1.1157 3067.9908 25.3527 3085.2249 43.3938 3092.9321 0.4182 3114.1698 14.0118 3159.4398 26.7570 3176.2542 15.4169 3177.2901 14.9246 3216.2603 6.6473 3225.6511 10.9666 > 3.67128 GHz 0.34593 GHz 0.32897 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$