NIST 07221407213D 1 1.00000 -538.97167 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 24 0 0 0 0 0 0 0 0999 V2000 69.2412 29.2895 -0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 69.7210 30.4781 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 67.9854 28.8554 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 71.0414 30.7974 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 69.1775 31.1961 0.8614 O 0 0 0 0 0 0 0 0 0 0 0 0 66.7917 29.3978 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 72.1815 30.9933 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 65.4591 28.8601 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 72.1524 32.2657 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 73.0518 30.1547 0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 64.2486 29.3925 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 68.0306 27.7642 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 67.9551 29.1718 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 71.3185 29.9947 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 70.8941 31.7294 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 66.8003 30.4932 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 66.9037 29.1263 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 65.4646 27.7616 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 65.3614 29.1279 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 72.9299 32.2336 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 72.3262 33.1280 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 71.1635 32.4019 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 63.3120 28.9935 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 64.1961 30.4865 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 64.3009 29.1125 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 2 5 2 0 3 6 1 0 4 7 1 0 6 8 1 0 7 9 1 0 7 10 2 0 8 11 1 0 3 12 1 0 3 13 1 0 4 14 1 0 4 15 1 0 6 16 1 0 6 17 1 0 8 18 1 0 8 19 1 0 9 20 1 0 9 21 1 0 9 22 1 0 11 23 1 0 11 24 1 0 11 25 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. > 2014-07-22 > 591-60-6 > B3LYP/6-31G* > 2.6662 debye > -538.971669872 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.2510 1.9016 37.2040 1.8534 49.9727 3.1106 74.1272 0.9284 81.7196 1.6234 116.4347 0.1344 155.5493 0.2798 175.0398 2.6493 212.3753 1.7792 251.5347 1.1725 277.3824 4.3516 321.4412 12.8863 369.8082 1.3337 421.9442 6.3210 479.2374 5.3263 498.0413 10.3841 554.8084 6.2148 625.8553 9.6245 739.1464 4.4590 753.3815 2.3169 807.7181 2.1873 816.5788 7.4454 877.2605 7.8601 909.8165 11.5470 919.4683 0.2547 970.3812 5.3713 1000.7492 14.2183 1037.4078 3.4547 1057.2211 20.8953 1068.7419 1.8029 1070.2045 8.2487 1143.7239 26.1778 1164.0817 109.4760 1207.4846 154.5432 1218.1017 244.0706 1272.4562 11.9523 1283.6811 8.5589 1310.2145 11.9741 1337.0334 202.0154 1345.6436 4.9018 1350.9043 56.2771 1406.4262 12.4059 1414.3781 41.3154 1439.2136 2.5678 1444.8654 0.5687 1485.4137 6.5936 1500.0575 17.1638 1504.2796 13.7482 1515.1663 9.4443 1519.8208 0.0501 1529.3546 0.7543 1530.7100 6.4065 1542.2030 4.6322 1801.9465 253.1312 1828.3413 118.5151 3028.6582 20.1809 3044.3921 14.5132 3048.3423 33.9927 3051.1460 4.6635 3057.8513 13.5083 3069.0688 3.0925 3088.9457 18.7142 3093.4984 22.2393 3112.0691 53.8403 3117.0668 40.7872 3120.7060 5.2409 3146.6696 23.0899 3170.5283 3.1409 3173.0925 6.4180 > 3.39737 GHz 0.37168 GHz 0.35477 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$