NIST 06251418393D 1 1.00000 -884.34017 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 39 0 0 0 0 0 0 0 0999 V2000 6.1209 2.2951 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 1.4289 -1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9246 2.1482 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0100 3.3343 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.4356 -1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0803 1.1511 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 0.2810 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 -0.7781 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6484 4.0553 -0.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 3.5216 -2.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 6.4166 -3.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 7.1911 -2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 8.4216 -1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4540 5.1237 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 6.2891 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8214 5.0407 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6985 7.3653 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 6.2640 -1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6458 6.1224 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0784 7.2761 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6219 1.5485 -2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4345 2.8132 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 -0.2334 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 1.0443 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 -1.6700 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -1.0825 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -0.4077 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 5.5291 -3.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 6.0936 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 7.0456 -3.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5462 7.4821 -3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2323 8.9433 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 9.1256 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 8.1241 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2265 4.1212 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2769 8.2794 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7170 6.0571 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7062 8.1253 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 9 1 0 4 10 2 0 7 8 1 0 9 14 1 0 11 12 1 0 12 13 1 0 12 18 1 0 15 18 1 0 1 2 1 0 2 5 2 0 5 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 14 15 1 0 15 17 2 0 17 20 1 0 20 19 2 0 19 16 1 0 14 16 2 0 2 21 1 0 3 22 1 0 5 23 1 0 6 24 1 0 8 25 1 0 8 26 1 0 8 27 1 0 11 28 1 0 11 29 1 0 11 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 13 34 1 0 16 35 1 0 17 36 1 0 19 37 1 0 20 38 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. > 2014-06-25 > U292645 > B3LYP/6-31G* > 1.8575 debye > -884.340168263 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.5071 1.0302 25.0292 0.6119 27.3915 1.1666 41.3487 0.8241 50.7648 0.5367 76.9592 0.3612 83.4134 0.1756 111.3488 0.4942 133.6411 0.2888 166.7815 0.7143 195.9780 0.0948 221.7513 0.1109 247.5158 0.2126 256.7143 0.9909 275.2530 1.7199 288.2869 4.2638 320.6589 2.7853 353.6561 3.8282 361.1645 1.9405 400.2630 0.8408 419.2271 0.0016 439.4968 4.6010 457.4918 1.7599 479.8684 3.6150 487.8384 3.4860 534.0525 0.5274 562.0791 0.5397 575.3312 10.6695 611.9862 1.4115 636.6621 0.2304 653.4046 1.1559 697.9672 10.4339 719.2531 0.3834 753.4563 19.6003 758.7153 53.6344 785.6763 8.3599 804.3202 5.4471 833.5212 3.2446 851.2347 4.3129 852.9089 10.4515 864.5972 1.8132 876.7490 4.0514 883.0889 2.9561 933.9913 4.3324 945.9203 0.6039 956.4890 0.0092 963.6573 0.0370 976.5175 0.1137 984.5091 58.9475 989.9110 0.4521 1019.3754 3.0561 1038.6682 31.1809 1070.6717 5.4825 1074.2756 19.1490 1096.6596 166.6460 1136.1916 65.2061 1148.8765 1.7201 1157.4725 109.1322 1164.3959 34.0824 1192.4168 18.5993 1211.4425 176.9716 1215.1989 14.9275 1226.1785 181.9893 1240.6289 2.6304 1288.6146 388.8901 1299.4353 141.6551 1321.2536 261.4549 1346.2345 1.4437 1358.6170 24.8796 1359.1471 15.1547 1382.6335 14.4312 1397.9993 18.1999 1431.2476 11.7544 1442.0752 0.0810 1446.9299 17.1903 1454.2482 11.7156 1501.4291 14.5684 1510.9040 1.8072 1517.6592 5.4736 1518.7625 2.9067 1519.9215 11.4518 1524.2363 8.1907 1540.2417 26.6502 1548.7248 161.5345 1559.7137 6.2315 1627.4580 4.6533 1640.2820 2.1555 1662.5284 36.2162 1670.6084 55.7292 1814.1958 220.6976 3042.4523 27.5549 3051.1798 15.2312 3054.4178 11.8116 3060.0565 20.9879 3100.5519 20.2203 3122.0103 0.4014 3128.4068 14.6253 3130.1439 53.4589 3133.4629 27.9788 3147.7538 15.8668 3183.3631 19.6763 3184.3941 17.0667 3190.3649 3.5653 3205.2084 18.3119 3217.9892 20.2153 3224.5421 3.7136 3225.7894 9.5744 3234.0412 2.9119 > 0.60156 GHz 0.18437 GHz 0.15659 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$