NIST 07011423113D 1 1.00000 -794.87676 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 0 0 0 0 0 0999 V2000 5.9380 2.4196 -1.8762 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 2.9982 -2.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0590 2.4002 -2.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7768 1.7294 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 1.0851 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 1.7646 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 0.4419 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 1.0113 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8207 1.1788 1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6748 0.5267 1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 -0.2026 1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 0.3625 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7387 -0.0944 3.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 -0.2351 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 0.4784 4.0953 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -1.1542 3.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7862 2.2513 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 1.4840 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6674 1.2266 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -0.6810 2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 0.3181 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 -0.7323 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 10 13 1 0 13 15 2 0 13 16 2 0 12 14 2 0 14 11 1 0 11 7 2 0 7 10 1 0 10 9 2 0 9 6 1 0 6 4 2 0 4 5 1 0 7 5 1 0 5 8 2 0 12 8 1 0 6 17 1 0 8 18 1 0 9 19 1 0 11 20 1 0 12 21 1 0 14 22 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. > 2014-07-01 > 6921-26-2 > B3LYP/6-31G* > 1.7912 debye > -794.876762028 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 54.3563 1.6886 60.2893 0.1543 75.4198 5.3194 108.2799 0.1232 184.6633 1.9417 205.2427 7.1115 236.1485 0.7770 260.0842 0.3928 293.2909 0.0183 353.6714 0.6661 414.3147 2.9206 425.8088 0.1030 452.4587 0.0005 478.1160 0.0029 507.7363 9.3238 570.4606 1.0221 580.1477 6.3965 637.1676 0.1454 647.3775 3.6271 680.0825 4.5813 746.2875 1.3996 748.8143 2.3659 792.4903 68.6577 795.3091 0.7980 801.8369 8.0474 809.7501 1.3940 845.0572 99.4562 880.0394 13.8824 893.0938 0.0628 966.7304 0.0280 981.9177 0.6700 987.6105 0.5222 1011.3691 0.0534 1024.7458 17.4103 1073.0990 5.5750 1164.6301 0.1252 1185.9694 5.6159 1203.9197 17.8304 1218.4038 12.2840 1232.4883 3.1190 1300.2345 23.5233 1362.0426 8.4281 1389.9968 481.4304 1396.2796 38.8518 1413.2566 1.9224 1415.7602 47.2933 1474.1377 28.8225 1495.2402 1.2938 1562.8991 32.1016 1619.8432 108.1496 1621.1838 39.3258 1644.2873 203.6186 1667.0513 34.2469 1679.5569 19.8091 3200.8295 6.3788 3215.4106 15.0362 3249.1940 0.4728 3258.8763 4.0059 3273.8821 1.1164 3275.0631 3.4252 > 0.84378 GHz 0.43894 GHz 0.29687 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$