NIST 07081522373D 1 1.00000 -721.91721 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 26 0 0 0 0 0 0 0 0999 V2000 3.5473 0.1257 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 1.2012 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -1.1770 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -1.3932 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 0.9738 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 -0.3225 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 2.1097 -0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 3.2668 -0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 -0.4684 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 1.9722 -0.1446 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 0.6930 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 -1.6999 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 3.0129 -0.2645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 -1.7621 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 0.6381 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -0.5882 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 0.2918 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 2.2189 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 -2.0194 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 -2.4047 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7888 -2.6155 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -2.7235 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 1.5645 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5895 -0.6405 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 2 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 9 1 0 0 0 0 12 9 2 0 0 0 0 12 21 1 0 0 0 0 14 12 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 14 2 0 0 0 0 16 24 1 0 0 0 0 M CHG 4 7 1 8 -1 10 1 13 -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. > 2015-07-08 > 7052-12-2 > B3LYP/6-31G* > 6.5962 debye > -721.917205606 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 68.5686 0.0000 90.6784 1.8890 147.2749 0.0000 160.8590 1.7473 244.2132 0.8516 283.4867 0.0001 340.2660 4.1093 373.9385 2.8965 406.1182 0.0012 423.4785 6.2772 447.3283 0.6659 448.2328 3.8323 456.1385 0.0004 477.9073 1.6076 526.7524 0.0001 547.3467 9.0294 567.6220 0.0000 621.2727 2.1762 632.9239 13.6665 682.9279 10.4462 702.7377 0.5858 716.4530 9.1894 719.8315 0.0008 776.5353 92.0587 783.7716 0.0002 805.2115 0.2606 873.8778 0.0002 883.5825 0.9800 954.7338 0.0027 965.5698 2.4119 967.4779 21.3592 997.8686 0.0004 998.5898 0.7214 1023.8072 1.7854 1051.9828 5.2194 1070.5012 6.7074 1087.6196 10.0223 1106.2018 24.3694 1153.7439 27.0037 1171.7422 4.9372 1196.9695 1.3087 1217.8497 9.6220 1256.7205 14.9651 1266.6767 11.8354 1316.1867 0.0732 1350.0165 11.9071 1385.8517 19.4508 1393.8287 7.9541 1461.7205 108.4023 1480.5507 151.5005 1480.7113 50.3128 1514.1627 0.0027 1533.1122 192.2806 1554.6823 11.7380 1615.8844 17.9333 1643.2756 17.3755 1662.5240 0.0082 1665.9536 0.0256 3198.3402 0.1368 3199.8606 5.4370 3211.3699 22.7493 3214.7318 0.2618 3221.3149 12.0031 3230.1959 20.5436 3260.9891 2.1269 3261.6502 2.5965 > 0.88040 GHz 0.52549 GHz 0.32907 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$