NIST 07011509053D 1 1.00000 -271.76573 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0045 2.1736 2.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 1.9311 2.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 3.1878 2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 2.6619 1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 1.3641 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 1.1531 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 2.6876 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 1.3479 3.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 3.8760 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 3.7256 3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 3.4071 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 2.4239 2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5688 1.4486 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 0.5098 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 1.6045 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 0.1003 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 2 1 0 0 0 0 6 15 1 0 0 0 0 6 16 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 > 96-41-3 > B3LYP/6-31G* > 1.6875 debye > -271.765725115 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.1667 0.2965 182.4201 2.3006 293.7621 72.7551 378.0980 46.0133 466.0402 3.6687 536.3578 1.5972 626.3197 0.5248 769.0881 3.2969 818.1067 0.0533 875.4643 2.3000 891.7717 1.0055 966.0489 5.0506 979.9314 2.6334 985.6152 6.2217 1052.7193 2.5077 1109.6253 109.0879 1111.2896 28.5986 1161.1110 2.9099 1211.2959 0.4728 1234.5384 6.6831 1272.0257 0.0355 1301.2583 7.4518 1312.8700 0.5911 1346.3655 0.6616 1348.4766 0.4017 1367.7022 6.4287 1381.1819 6.4653 1451.2611 64.2218 1512.4573 0.4904 1525.0747 1.8588 1525.8237 4.6614 1550.5662 2.3957 3017.0407 12.7511 3022.5479 41.5404 3058.6757 18.3882 3060.8666 37.8491 3070.9597 49.9909 3091.7100 17.9239 3107.1608 1.0185 3108.1981 37.2600 3118.8861 88.5037 3719.4021 5.5280 > 6.36178 GHz 2.98153 GHz 2.23835 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$