NIST 06291405443D 1 1.00000 -688.75977 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 5.1586 2.3736 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 2.2710 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 1.0542 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 -0.0504 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 0.0576 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 1.2725 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 0.9508 -1.4285 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 2.0214 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 -0.3694 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 1.4783 1.8271 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7772 0.6154 1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8460 -0.3442 1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7364 0.9794 2.6805 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9612 0.1997 2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6737 2.1594 3.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 3.3158 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 3.1492 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 -1.0135 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 -0.8080 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 1.7797 -2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 2.9670 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 2.1846 -3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7341 -0.2632 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -1.0128 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 -0.8878 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8665 -0.6594 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8249 0.8038 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1369 -0.1467 3.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 2.6333 3.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8405 1.8762 4.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4510 2.8833 3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 7 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 3 7 1 0 13 15 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 16 1 0 2 17 1 0 4 18 1 0 5 19 1 0 8 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 14 26 1 0 14 27 1 0 14 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. > 2014-06-29 > R489380 > B3LYP/6-31G* > 1.6569 debye > -688.759768046 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.0262 1.2394 34.8529 2.5384 39.0623 0.5601 61.8017 2.0547 71.2139 1.4316 103.0003 2.1886 116.6808 2.2646 139.8246 1.7502 149.3445 4.1234 191.0702 0.4463 215.0170 4.5559 224.9945 2.9033 235.7205 4.2686 260.0358 0.4052 352.3453 10.6891 388.2407 8.7496 399.1729 1.5889 410.5367 4.8715 429.2565 0.6125 471.6852 3.2859 489.9457 5.1975 528.5477 6.3059 573.7252 6.2181 625.1794 2.0440 658.4495 2.4594 714.2016 0.4465 739.6822 15.1730 740.7786 8.6953 802.6445 0.2552 819.1443 37.4020 855.4645 10.8166 865.8850 46.8061 930.8496 0.2285 934.8052 1.4646 970.8791 24.8468 1026.4414 5.1771 1045.6770 9.4631 1090.5012 25.7052 1093.5974 6.1928 1144.4075 0.2671 1150.9504 1.0648 1155.8718 5.8476 1156.6290 95.1788 1187.3950 310.2372 1192.2793 169.8644 1203.2083 36.8477 1221.5738 160.6999 1258.9403 499.0301 1280.0775 49.1166 1301.0604 17.5823 1351.5611 1.7832 1368.5478 3.5339 1384.7503 104.5991 1438.9377 338.5333 1457.4834 23.6733 1465.6003 0.1094 1482.3007 2.9044 1489.1785 79.8373 1511.9594 3.9459 1513.2121 23.5662 1518.4802 2.0509 1519.0781 11.9714 1529.2971 15.1973 1531.2488 16.8890 1542.9798 3.6780 1559.6312 36.3777 1563.5663 176.3999 1573.6540 112.7784 1631.0846 1.8798 1677.2671 43.7635 1813.3792 361.2108 2987.0608 74.4568 2995.6566 94.4749 3023.3549 30.5999 3031.3973 127.9728 3070.0962 63.8566 3072.3607 29.3056 3074.5569 15.4131 3074.9032 50.5240 3136.2879 2.8899 3147.7043 49.8198 3192.6301 1.0095 3204.8655 12.0402 3210.7620 3.3052 3227.8707 12.3253 3233.7437 14.5370 3244.5612 4.4043 > 1.98591 GHz 0.23693 GHz 0.22089 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$