NIST 06221407493D 1 1.00000 -543.34405 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 32 0 0 0 0 0 0 0 0999 V2000 -0.9252 2.7703 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 1.2486 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 0.5711 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 3.3662 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 2.7960 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 1.2634 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 0.5054 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 1.0327 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 2.5480 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 3.2289 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 0.4225 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 3.3844 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7741 0.2873 -0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 3.2102 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 3.0291 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 1.0267 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 0.8076 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 -0.4511 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 3.1670 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 4.4586 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 -0.5812 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9732 2.8078 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8912 2.8642 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 4.3206 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 2.9797 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -0.0404 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 -0.2193 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 1.3784 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 3.2026 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 4.4706 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 2.9581 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 2 1 0 6 3 1 0 4 5 1 0 5 10 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 6 5 1 0 3 11 1 0 5 12 1 0 2 1 1 0 8 13 2 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 0 4 19 1 0 4 20 1 0 7 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 11 28 1 0 12 29 1 0 12 30 1 0 12 31 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. > 2014-06-22 > R198524 > B3LYP/6-31G* > 4.3024 debye > -543.344050982 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 64.4431 2.8091 117.6940 0.0073 151.8952 0.5041 187.1598 0.7684 216.0566 1.7012 234.5635 0.2127 244.5574 0.6668 271.3200 0.3038 288.6440 0.2698 314.4175 0.9937 326.8825 0.8706 365.2752 0.3318 394.7004 3.2745 431.7778 1.4944 460.4416 1.6491 502.0354 5.5877 523.3071 0.3868 555.6374 2.0054 631.2640 0.9019 640.6054 0.5557 692.1043 1.7373 709.9860 4.3462 784.0729 4.7852 803.8314 0.5061 868.2083 2.8863 874.6399 1.8547 885.9366 2.1269 911.6350 8.8545 932.7734 0.9158 957.4405 1.8666 970.8513 3.6874 987.3097 0.7145 1006.2112 11.9130 1024.2371 6.3163 1041.7626 1.8326 1054.5360 7.5755 1073.0578 0.4301 1102.2410 1.0104 1153.3732 1.0550 1157.8221 5.0384 1180.3440 2.9744 1198.3614 1.9044 1216.8246 12.0844 1224.4877 13.0385 1248.0573 18.4157 1266.4071 29.2909 1294.0105 38.5845 1330.0697 0.7392 1347.9084 2.6375 1355.5531 1.7885 1370.1942 16.7018 1383.2056 0.6401 1388.2803 4.7259 1392.2370 8.5933 1406.4066 0.7313 1412.3351 5.6838 1433.5438 2.1447 1440.8434 7.7825 1494.0982 7.8164 1506.3262 0.1296 1517.9356 1.1857 1520.3903 1.8218 1521.6599 2.5581 1528.1522 6.6102 1534.2933 4.4602 1537.7033 8.8791 1545.3691 4.7199 1671.7374 43.3729 1772.1802 281.6005 3025.1844 10.0013 3029.3851 13.9218 3036.1394 22.2425 3040.5426 30.9590 3043.6034 37.2665 3044.8921 10.5382 3053.0057 18.5758 3056.0352 19.5014 3066.9904 21.2069 3073.2481 50.8792 3077.5485 43.9091 3085.0109 73.3297 3107.5876 20.2342 3119.0176 37.2995 3121.9922 30.7490 3134.3385 18.1823 3148.7227 31.4463 3173.3295 12.7759 > 1.29439 GHz 0.63441 GHz 0.52078 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$