NIST 08031215123D 1 1.00000 -651.62917 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 33 0 0 0 0 0 0 0 0999 V2000 49.4228 31.8980 -0.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 50.5487 31.4474 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6865 32.2997 -0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 50.8501 30.1000 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9760 31.8975 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3366 33.6817 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1310 29.7060 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1331 32.8581 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2102 30.6119 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5466 34.4716 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6639 34.3109 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8254 32.6451 -1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0246 33.9563 -2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4363 33.6133 -2.5145 N 0 0 0 0 0 0 0 0 0 0 0 0 55.3505 34.7180 -2.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9999 29.4367 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 50.5591 33.6006 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 50.8679 34.1720 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 52.3308 28.6898 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 54.8735 32.6292 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 54.2281 30.3061 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 52.2420 35.5221 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 53.2783 34.5287 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 54.4968 34.9965 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 55.9109 32.7010 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 54.5944 31.6298 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 52.8031 34.7003 -3.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 52.4490 33.0568 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 55.0343 35.2416 -3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 56.3550 34.3210 -2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 55.4310 35.4718 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 2 1 0 5 3 1 0 3 6 1 0 7 4 2 0 8 5 1 0 5 9 2 0 6 10 1 0 9 7 1 0 8 11 1 0 12 8 1 0 10 11 1 0 10 13 1 0 14 12 1 0 13 14 1 0 14 15 1 0 4 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 9 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 12 25 1 0 12 26 1 0 13 27 1 0 13 28 1 0 15 29 1 0 15 30 1 0 15 31 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 > 486-86-2 > B3LYP/6-31G* > 4.7711 debye > -651.629168003 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 64.2886 0.2428 73.7300 1.3517 124.3910 3.4608 157.7289 0.2536 185.3334 0.6137 205.5732 1.9761 275.6352 4.2288 277.7463 2.1380 326.9140 1.4337 355.7438 5.7934 385.3791 0.7635 419.9241 2.1410 451.2040 2.9035 467.9953 2.6949 475.7334 1.5635 525.1805 0.4466 539.4869 4.0350 583.6283 2.5997 616.5161 6.8232 657.4020 2.6918 702.5986 1.5321 740.0666 1.3596 746.7688 10.1373 790.8175 40.0725 803.3395 0.3672 824.0087 2.1320 856.7200 17.4495 864.3792 9.3165 877.6866 4.7183 922.8611 8.4392 940.1634 2.1989 990.3154 0.8282 995.6048 0.1021 999.1670 0.5960 1031.8296 5.2727 1060.8560 39.0558 1067.8722 20.4873 1081.7847 12.9593 1100.4160 0.2111 1128.2972 4.3073 1153.1597 29.9696 1158.1947 6.1003 1164.3380 7.2909 1191.0002 16.7883 1198.9913 23.2153 1223.8075 3.6142 1234.6450 1.7973 1258.0426 3.2185 1260.1512 3.0109 1285.4629 16.7799 1321.2012 4.3487 1331.3032 17.4860 1359.6939 11.0475 1365.2167 0.1519 1379.1363 11.6735 1383.5770 12.5934 1406.7236 5.4846 1415.1398 42.5731 1425.6268 8.0440 1451.3343 1.8132 1478.7923 15.7385 1485.2839 6.3067 1513.7151 10.2624 1518.1218 3.1313 1526.0785 4.9455 1539.2957 6.7609 1541.4718 2.2892 1548.0528 11.6443 1596.0552 187.9869 1655.9928 33.8135 1759.5216 397.9887 2955.1974 99.2196 3026.6402 27.0913 3029.1151 42.8539 3055.8864 12.2539 3057.5464 2.4998 3069.2169 38.6606 3070.3512 61.9628 3076.0092 22.2358 3099.2004 22.9041 3102.9115 37.8443 3115.1634 41.9113 3119.7269 39.0703 3125.6852 6.8323 3185.7966 20.5499 3218.3395 7.9365 3234.0781 5.1104 > 1.24188 GHz 0.46903 GHz 0.39262 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$