NIST 07231411353D 1 1.00000 -539.72548 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 0999 V2000 0.0299 0.9497 -1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 0.6745 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 1.6763 -2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 0.4938 -2.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 1.1526 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 -0.0572 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.8553 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 2.1198 -1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 -0.2019 -2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 -0.4717 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 -0.4106 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 -1.6419 2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 -1.8555 3.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 1.8773 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 0.7081 -3.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 0.9641 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 2.2108 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 2.6747 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8901 -0.5459 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -1.0198 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 0.4236 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 -0.6187 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -2.5081 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -1.4780 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -2.6463 3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 3 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 4 2 0 0 0 0 9 19 1 0 0 0 0 10 6 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 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. > 2014-07-23 > 773-99-9 > B3LYP/6-31G* > 1.4920 debye > -539.725481926 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 60.8621 0.0104 82.5174 0.6138 108.4785 8.1987 170.1064 0.8142 186.8594 1.3710 268.7940 101.4869 287.6628 10.6194 307.6946 9.4829 333.1499 4.6641 435.6496 5.6300 443.6049 0.7730 483.1032 0.2564 515.9868 2.4129 524.0864 2.1727 568.3093 2.5424 615.3654 8.4728 660.7193 2.2437 732.0354 3.9110 750.6125 2.1399 795.6529 25.5356 802.7536 15.0662 815.0703 24.6077 820.6816 9.9027 878.5681 1.8947 888.6482 3.2220 918.5498 0.0640 956.0933 1.1219 974.9078 1.1314 989.8278 0.2931 1011.5994 35.5477 1026.4006 0.2409 1057.5840 4.7209 1079.4279 95.7971 1095.8654 0.7071 1116.0933 3.0895 1178.8477 0.6004 1197.0552 0.8149 1199.1805 1.4887 1226.7293 2.2017 1248.7138 31.9319 1252.2802 13.5628 1271.0090 2.5499 1296.1318 0.2796 1322.3869 0.6150 1354.0632 14.8327 1399.0879 1.4096 1410.7210 0.8283 1439.4826 9.2744 1469.2753 8.7651 1490.3439 0.8769 1509.6220 0.0735 1530.1949 4.9802 1558.9424 6.2322 1566.7310 6.6041 1635.4074 0.8729 1657.1479 7.1839 1680.7656 0.0303 2995.6720 47.6657 3024.9594 44.5798 3063.6125 27.7521 3104.2417 23.1428 3175.6441 4.3778 3177.7991 1.1124 3183.5396 18.4572 3188.8383 12.7683 3203.3286 40.4075 3204.1325 29.6726 3215.4647 17.1913 3752.7159 14.1920 > 1.22614 GHz 0.61034 GHz 0.42438 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$