NIST 08031215013D 1 1.00000 -430.69720 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 11 0 0 0 0 0 0 0 0999 V2000 -4.6312 0.0799 -0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6664 -0.6018 -0.1867 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -1.6711 0.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 -0.1121 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 -0.7083 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 1.0626 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 0.0395 -0.6573 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 1.1026 -1.2426 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -1.6357 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7228 1.8215 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 1.8175 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 5 4 1 0 4 6 2 0 6 8 1 0 8 7 1 0 5 7 2 0 5 9 1 0 6 10 1 0 8 11 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 > 2075-46-9 > B3LYP/6-31G* > 4.7308 debye > -430.697196421 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 92.7111 2.0864 213.9729 2.9448 218.9587 2.9192 440.4337 1.6003 545.2559 1.6032 559.7586 59.6516 621.0505 2.7945 690.3746 40.0501 760.2221 36.0770 827.4692 43.8028 839.6363 1.7618 903.4153 17.8139 940.5890 10.6320 1007.6584 25.4740 1045.6268 17.8647 1163.7265 13.5331 1211.7949 7.0728 1314.9763 28.5531 1387.0956 121.8663 1449.4408 116.0659 1461.3580 39.3942 1507.0820 46.1337 1594.3696 35.1155 1633.5693 240.3561 3298.9389 1.4332 3312.3061 6.1212 3655.5727 104.2049 > 5.47674 GHz 1.65144 GHz 1.26884 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$