NIST 08031215103D 1 1.00000 -421.54953 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 21 0 0 0 0 0 0 0 0999 V2000 -0.0529 8.9121 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 9.7157 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 11.2324 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 12.0394 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 13.5513 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 14.3824 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 14.1035 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 15.8259 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8647 13.8505 -2.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 16.9528 0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1441 7.8346 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 9.1575 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 9.1220 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 9.4234 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 9.4586 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 11.5274 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 11.4902 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 11.7485 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 11.7850 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 13.8620 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4966 13.8311 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9879 14.0996 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 7 9 3 0 8 10 3 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 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 > 42046-61-7 > B3LYP/6-31G* > 4.6630 debye > -421.549528006 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 52.6962 2.5779 61.7025 0.0280 79.5927 3.1009 122.9467 5.9403 134.6580 5.0085 143.7356 0.0326 178.7150 2.4491 223.5689 4.7309 252.9619 0.0017 275.1315 1.6535 351.1234 0.6397 380.4229 0.5909 442.6771 0.0978 516.2348 0.7056 580.7832 1.1450 594.4161 1.9765 742.5915 4.0179 764.9651 0.1613 821.5147 0.5134 885.3676 3.0236 913.3401 1.1971 978.9819 2.2095 1006.5662 1.1150 1024.4420 0.3022 1047.8535 2.1377 1060.2934 0.3498 1075.3795 0.1785 1138.9836 3.9886 1154.8422 4.0870 1237.6408 0.0419 1272.2191 0.6299 1297.5501 1.8719 1320.1013 1.5005 1342.8529 0.9114 1352.1667 1.2976 1360.7898 0.9900 1368.2732 5.2690 1411.5455 5.3913 1429.7788 0.2004 1447.0074 1.6525 1514.2593 0.5547 1517.0839 0.9555 1521.9548 1.2305 1531.8525 6.4870 1533.6303 0.4095 1543.1189 5.0431 2373.0445 1.7156 2377.6403 2.5547 3019.4307 3.8703 3025.7996 1.7286 3033.0561 57.2630 3041.5306 0.1005 3044.8252 16.5360 3045.7147 25.0295 3062.9290 5.1914 3068.4576 19.1940 3079.4899 37.7353 3109.7150 51.4822 3116.3047 32.1585 3116.8243 38.3359 > 2.65047 GHz 0.48515 GHz 0.42401 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$