NIST 07071505023D 1 1.00000 -1035.02770 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 1.2300 -0.0464 0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -0.8133 -1.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 -0.2272 -2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -0.9442 -3.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -2.3869 -3.5742 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -2.9197 -4.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -3.0181 -2.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -0.3016 -4.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 1.0691 -4.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 1.7463 -6.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 2.9689 -6.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 1.0525 -7.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 1.8162 -3.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 1.1719 -2.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 2.0051 -1.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 3.0214 -1.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 1.6696 -0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -0.4028 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6269 -0.1949 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -1.8158 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -0.8796 -5.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 2.8852 -3.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 0.2478 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 -1.4530 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7384 -0.2284 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 0.4508 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 0.1318 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8817 -1.2323 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 18 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 14 2 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 M CHG 6 5 1 6 -1 10 1 11 -1 15 1 16 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-07 > 62054-70-0 > B3LYP/6-31G* > 5.2262 debye > -1035.02769549 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 32.5764 0.9649 49.4800 0.4428 59.6596 0.0144 72.9096 0.6957 83.5715 2.9105 101.9216 2.3346 126.2346 3.6614 136.6343 2.0882 166.9768 1.8582 193.0711 3.5483 197.6113 4.3444 240.6733 0.1907 247.5698 0.3659 260.2855 1.4442 293.7283 0.4295 325.9195 0.0859 339.0033 0.5231 366.6389 2.2955 388.1316 0.2107 407.2883 0.3685 449.0346 18.2142 457.1686 2.2459 482.7956 6.8035 531.9126 4.3024 548.5362 3.8939 575.5847 2.9137 654.5596 56.9183 663.0559 73.0444 695.1184 12.6870 731.5524 12.5023 738.1074 55.7586 747.2520 22.2201 762.0667 8.3449 770.7903 2.3641 833.7555 7.0169 853.3331 14.0279 887.2244 29.0758 953.9288 12.3455 956.1917 59.7318 961.3618 20.0643 974.4255 7.5635 1040.4103 13.3693 1068.6509 26.9666 1109.3105 67.8461 1127.6627 3.0804 1189.9238 22.6016 1194.9858 81.3486 1209.6759 6.9102 1256.4630 6.0953 1280.5416 9.4417 1315.5996 84.7014 1352.6645 261.5977 1383.4221 79.7408 1388.8631 530.9846 1414.8195 117.1227 1452.2597 7.7603 1461.7102 2.5378 1478.6743 43.6004 1494.3868 26.7405 1508.7047 6.7951 1517.1499 7.5561 1524.5438 25.1381 1533.8753 9.8104 1568.3689 161.2099 1603.9094 33.0146 1631.4060 22.6167 1650.7799 163.6357 1661.6569 288.8141 1677.9505 382.4909 2988.7321 24.2689 2995.0091 108.1046 3111.6754 10.7846 3121.5173 17.8446 3155.4604 15.4272 3179.1678 8.3734 3258.0221 12.7398 3276.8499 25.9554 3452.6666 86.5100 > 0.50130 GHz 0.30700 GHz 0.20594 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$