NIST 06171421143D 1 1.00000 -621.95955 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 39 0 0 0 0 0 0 0 0999 V2000 1.1764 2.3428 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 1.1781 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 0.5783 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 0.6710 2.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 1.8752 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 2.9663 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 1.8936 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 1.5695 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5361 0.0814 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -0.5556 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.5813 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 0.7744 -1.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 2.4243 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 2.3458 3.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 3.0469 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 3.0339 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -0.4475 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 1.1459 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 -0.2720 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 0.7661 3.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 3.9007 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 3.2061 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 0.0550 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -0.4547 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 -0.8740 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -1.4451 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 0.6318 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 0.4425 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 2.1095 2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 2.3012 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 3.4945 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 2.5961 4.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 1.5599 4.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 3.2353 3.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 3.1380 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 4.0138 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 2.8681 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 3 1 0 9 8 1 0 10 9 1 0 11 10 1 0 7 11 1 0 5 4 1 0 2 12 2 0 5 6 1 0 8 13 1 0 1 7 1 0 5 14 1 0 8 5 1 0 7 15 1 0 8 7 1 0 2 1 1 0 6 1 1 0 1 16 1 0 3 17 1 0 3 18 1 0 4 19 1 0 4 20 1 0 6 21 1 0 6 22 1 0 9 23 1 0 9 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 13 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 14 34 1 0 15 35 1 0 15 36 1 0 15 37 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. > 2014-06-17 > R424987 > B3LYP/6-31G* > 2.8781 debye > -621.959546238 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 80.9798 2.5164 120.4951 1.9913 157.0441 1.7568 219.4148 0.1418 242.0716 0.6789 262.7273 0.0653 267.7327 0.3428 286.1654 0.0959 315.5095 0.1347 321.0407 0.0712 328.5533 0.4655 360.1535 0.1926 373.0588 0.2051 398.4092 0.2155 413.5933 1.1512 417.3752 0.7051 433.3541 0.1234 471.8841 8.4121 485.3920 0.6324 502.8049 2.0780 535.8663 0.6399 568.8818 0.9088 575.9212 2.8972 614.3923 0.4519 639.4715 0.4943 684.4055 0.0617 745.3605 0.6198 783.3907 1.9534 808.0330 1.9604 847.8721 1.1505 876.0274 3.0735 896.2157 0.4348 904.1767 0.8282 915.2008 0.5349 922.2172 0.6269 929.4247 0.9684 975.0035 3.1305 989.3018 2.6305 998.2431 2.7578 1019.3586 0.9259 1031.1970 0.6971 1037.4321 4.6961 1048.7409 0.7074 1075.1097 6.0436 1088.5603 2.2728 1104.5797 19.5655 1114.8877 12.7796 1138.0153 0.9363 1162.0682 1.0138 1181.8303 0.1605 1193.2828 2.9263 1196.4820 5.3835 1226.3208 5.9277 1232.6387 14.6951 1240.7477 3.3710 1252.8983 9.8825 1270.7396 4.3869 1281.6794 10.5486 1297.2087 0.8190 1306.8391 0.7454 1327.2295 1.2672 1345.1749 0.0733 1353.3722 5.6127 1356.8935 2.2509 1371.0524 0.1185 1375.0550 1.1721 1395.9898 2.6791 1431.9881 1.0778 1440.6297 4.6903 1451.5552 3.9540 1490.0139 7.5574 1513.7923 3.1789 1517.7420 4.0038 1522.1086 2.0930 1525.9104 4.2475 1528.8210 3.8593 1533.0741 3.8383 1534.5069 4.3766 1541.4415 16.8649 1545.9892 8.5694 1552.8120 4.0275 1556.0780 6.9797 1802.6381 170.0483 3025.7221 8.1436 3040.0734 12.0360 3042.0901 20.1355 3042.5362 14.7651 3046.8136 29.7312 3052.7378 25.0971 3056.9510 45.1678 3067.8363 37.2895 3069.1884 28.6701 3083.8509 28.8783 3086.6012 19.0720 3089.0089 29.6643 3099.4056 25.1913 3105.5729 52.5239 3109.0859 30.2699 3109.5429 10.5814 3114.4612 10.0239 3117.7300 14.2592 3119.3061 17.1143 3126.1067 25.8267 3127.5054 80.9571 3134.6245 27.2665 > 0.79561 GHz 0.69509 GHz 0.56755 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$