NIST 07061522343D 1 1.00000 -725.07394 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 7.6862 2.4511 -1.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6755 1.6347 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3562 0.0223 -0.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0451 0.3699 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 -1.7305 0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 -0.5185 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 4.2569 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 3.6532 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 2.7053 -0.5344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 1.4040 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 0.5406 -0.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 1.1025 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 -0.1707 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3278 1.9963 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3008 3.2766 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 -0.8886 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 -2.3125 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 5.0195 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 4.7257 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 3.4866 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 3.1615 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 4.4286 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9238 -0.8709 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0524 2.9696 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 13 12 2 0 0 0 0 13 23 1 0 0 0 0 14 24 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. > 2015-07-06 > 831-61-8 > B3LYP/6-31G* > 2.5056 debye > -725.073942862 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 36.6809 0.4545 47.8991 0.8168 74.0556 2.3930 96.4559 3.2588 141.0440 2.4965 166.5933 1.5803 211.3691 5.1509 238.0301 179.8492 259.4069 0.2864 270.1876 5.6367 304.8533 14.3579 312.6399 6.2395 324.3935 47.3729 338.9846 5.5378 358.6896 21.1823 385.4796 9.9185 457.8829 87.3654 478.2371 2.7417 529.5113 5.0257 547.3381 0.6179 575.8149 0.6404 581.2900 3.0488 635.0648 23.8667 657.9961 6.3263 675.9200 1.9022 764.0678 43.5466 783.4956 16.5122 826.5673 5.6616 837.3744 1.5317 850.7665 23.0230 899.9397 25.7746 971.9354 9.9160 1044.5340 190.6617 1059.5863 54.5767 1124.4541 139.6305 1129.5868 31.2015 1184.6114 72.8311 1190.1314 61.2026 1220.8606 161.9511 1248.3313 487.1996 1271.9855 163.3593 1331.5096 51.2366 1335.5524 77.2241 1373.6899 157.7825 1389.7123 270.1894 1422.1495 35.3063 1433.4232 14.7918 1445.6910 5.5499 1490.3691 157.5219 1513.8818 4.0998 1525.0936 5.2232 1545.1786 0.5522 1591.4110 51.9908 1659.7585 26.3233 1677.0851 79.5378 1807.4661 305.7654 3054.6840 30.8521 3059.2581 19.0855 3113.3494 8.2113 3129.1025 24.5145 3146.5211 31.5880 3194.8848 8.4880 3207.6245 3.1016 3708.8394 109.3848 3756.2240 43.9350 3774.3370 70.3680 > 1.14426 GHz 0.40722 GHz 0.33227 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$