NIST 07011509393D 1 1.00000 -235.85693 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 2.9114 2.6222 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 1.8855 2.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 2.2053 1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 2.4992 2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9879 0.4236 2.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 2.3950 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 3.6704 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 1.1637 2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 2.8116 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8967 2.4122 3.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 3.5592 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 1.9817 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -0.1637 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4412 0.2736 3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 -0.0092 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 3.4361 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 1.7660 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 2.1337 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 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. > 2015-07-01 > 625-27-4 > B3LYP/6-31G* > 0.2251 debye > -235.856925804 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 57.4098 0.1017 140.4965 0.8646 160.6228 0.0453 214.8112 0.0887 219.1490 0.0345 312.5277 0.2212 361.5558 0.9104 412.8402 1.8449 484.8153 0.8403 513.1071 2.1551 757.1954 3.2034 831.4529 0.5950 869.0240 8.7945 925.1467 2.7219 975.5271 0.1952 1026.2807 0.5293 1034.1923 1.7918 1093.6648 7.8281 1105.3506 2.9998 1119.4830 0.1745 1154.3925 6.2702 1244.6782 3.9068 1306.7047 1.8015 1354.3512 9.4238 1409.7317 1.1315 1434.5101 0.6757 1441.6389 5.9702 1451.0713 0.2278 1502.7631 0.5103 1509.3233 1.0805 1521.3372 9.4742 1521.7528 7.2666 1527.6039 6.4423 1529.6511 0.3886 1538.3538 4.5687 1755.7014 1.5150 3017.1728 38.3526 3022.2130 28.9217 3030.5962 52.9409 3045.0802 34.3551 3065.2801 10.9525 3070.1095 46.6360 3085.7334 6.4954 3111.7341 26.1936 3117.2272 29.4647 3119.3314 11.1730 3126.1714 78.2912 3143.8630 33.9793 > 6.47912 GHz 1.84657 GHz 1.58700 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$