NIST 08031215063D 1 1.00000 -346.56060 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 0.1195 0.9860 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 1.4521 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 1.2523 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 2.4479 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 3.1427 0.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 4.1074 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 3.7129 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 4.3387 -1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -0.0860 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 1.5112 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 1.1368 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5214 0.2066 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 1.4963 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.8961 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 2.5439 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 5.0691 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 4.4849 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 3.5693 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 2.7707 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 5.1268 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 4.6558 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 3.4351 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 1 9 1 0 1 10 1 0 1 11 1 0 3 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 8 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 > 32150-24-6 > B3LYP/6-31G* > 1.9605 debye > -346.560604792 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.7921 0.6784 88.8967 1.8474 114.0555 3.3885 162.5947 1.2376 168.5284 4.0017 223.1669 1.4950 252.8508 0.1568 288.4179 2.8445 308.3745 1.1138 347.9326 8.2583 366.8862 7.8677 401.1183 0.2897 479.7028 3.6505 529.7805 8.9139 593.3342 2.1641 829.9025 2.0549 894.1494 4.1680 930.0606 0.6199 956.3668 0.1281 978.5401 7.8572 992.5062 3.5258 1095.3576 4.8371 1109.9473 134.0623 1138.4552 6.0247 1153.9473 29.9121 1172.1013 2.9136 1184.7252 19.3975 1202.1139 10.0741 1294.3417 34.5046 1359.7796 35.2825 1383.5658 79.6605 1413.9531 41.8384 1422.9703 52.4405 1435.1071 4.8226 1449.6805 16.8940 1461.2327 4.7611 1493.7374 12.4364 1506.4923 5.4618 1514.9980 2.9257 1518.3681 19.6944 1520.8077 1.4960 1529.5707 5.2823 1536.0079 10.4632 1541.8019 3.8252 1560.6246 7.7327 1744.8198 440.3843 2991.0530 87.8389 2999.4618 37.0272 3007.5130 96.2215 3038.3419 16.0307 3044.4375 25.9471 3068.4094 35.1086 3072.8676 51.9713 3085.8326 41.6517 3103.1922 13.0884 3108.5073 47.5943 3115.9181 63.7433 3127.0933 24.1761 3130.7360 31.5210 3173.6507 3.6230 > 4.04247 GHz 1.01609 GHz 0.86351 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$