NIST 07041409233D 1 1.00000 -645.87607 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 0 0 0 0 0 0999 V2000 1.3469 0.0431 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -0.3824 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -0.8676 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -1.7080 -0.2588 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 0.4862 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 -2.6750 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 -2.1888 0.9157 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 -3.8218 -0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 -0.5821 2.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 -0.0084 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 0.8194 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 2.1490 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 2.6487 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 1.8250 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 1.0578 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -2.0124 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 -2.8568 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 -1.0319 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8024 0.4263 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3321 2.7924 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 3.6802 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 2.2084 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 9 2 0 6 8 2 0 1 2 2 0 2 4 1 0 4 6 1 0 6 7 1 0 7 3 1 0 1 3 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 5 14 2 0 1 15 1 0 4 16 1 0 7 17 1 0 10 18 1 0 11 19 1 0 12 20 1 0 13 21 1 0 14 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. > 2014-07-04 > 13345-09-0 > B3LYP/6-31G* > 5.5978 debye > -645.876068294 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.0952 0.0622 79.6865 0.4108 106.4765 0.8948 148.6630 1.4132 178.1482 0.3654 245.2187 0.9229 281.3978 0.2817 335.0117 1.2440 395.2635 25.4956 417.9061 1.0106 482.0188 0.7882 526.1140 18.1945 563.2315 19.2075 576.4076 42.3783 612.5393 4.3560 631.1076 1.2013 647.5383 28.4674 676.7199 6.3979 697.7781 63.7961 714.7083 12.1131 733.8378 6.5506 750.9880 64.5201 784.6342 45.4165 838.0744 29.1337 863.9828 0.6800 887.1910 1.6257 940.4317 1.0342 977.8700 0.3544 997.0980 20.0911 1005.2296 2.2274 1013.7592 14.5833 1018.1104 0.2321 1059.3388 1.4063 1095.7485 12.2067 1117.5933 5.3644 1197.0570 0.0375 1219.0463 1.8915 1225.5084 20.0145 1273.6848 5.7607 1325.4642 6.3947 1357.0068 3.7398 1371.9572 0.9371 1405.0391 12.8611 1418.3979 233.8172 1487.0433 14.0498 1515.9054 155.3946 1547.5557 14.8083 1633.0770 23.0287 1661.9234 1.3977 1673.7019 118.9185 1800.8660 646.6328 1841.4733 668.7096 3187.9063 3.2896 3194.9531 0.6194 3204.1026 13.9934 3213.1430 20.4758 3219.8627 10.1191 3267.2764 0.5322 3606.9326 72.7582 3630.7346 62.3230 > 1.48809 GHz 0.40718 GHz 0.33063 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$