NIST 07251421343D 1 1.00000 -808.27592 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 36 0 0 0 0 0 0 0 0999 V2000 3.5704 -0.5566 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5326 0.4065 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 0.6427 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 1.5883 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 1.8289 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0929 2.6536 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0559 4.0166 -1.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 4.7288 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8093 4.8155 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1352 4.6090 2.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8986 2.1478 -1.8552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 -3.1689 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 -2.3199 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -1.5932 -0.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -0.7555 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -0.2030 -2.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 -3.1783 1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 -0.1880 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0514 -1.5323 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 1.3580 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 0.0094 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 -0.3173 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 1.0533 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2954 2.5443 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 1.1697 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5701 0.8687 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 2.2784 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1328 5.7273 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1976 4.3041 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8617 5.0954 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6040 4.7223 3.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 4.3313 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -3.8141 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -1.6309 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 -2.9511 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 -3.8334 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -2.5336 2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 14 15 1 0 7 8 1 0 15 16 2 0 1 15 1 0 8 9 1 0 4 5 1 0 9 10 2 0 2 3 1 0 6 11 2 0 5 6 1 0 1 2 1 0 12 13 1 0 6 7 1 0 13 14 1 0 12 17 2 0 1 18 1 0 1 19 1 0 2 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 5 26 1 0 5 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 10 31 1 0 10 32 1 0 12 33 1 0 13 34 1 0 13 35 1 0 17 36 1 0 17 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. > 2014-07-25 > R542322 > B3LYP/6-31G* > 6.5947 debye > -808.275917092 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.8928 0.8733 22.4555 3.6442 35.7217 1.2143 41.7414 1.2523 55.1911 0.4163 58.3765 1.3257 75.1692 0.3654 87.7522 0.0852 92.3278 0.4764 108.1068 3.1616 119.1394 0.1006 137.8167 1.9232 147.0698 0.4269 149.8264 0.0907 186.9534 0.9843 202.5198 8.9081 278.0317 0.9716 298.6449 2.3170 353.9721 5.7564 387.7251 0.1842 394.8380 7.2962 417.7562 1.5942 421.6543 0.1953 483.0889 1.8458 546.0721 5.5556 548.6667 15.9584 573.2575 2.0333 583.2392 4.6569 671.2828 20.3177 691.7597 9.6000 725.3017 5.9148 740.3890 3.7455 771.3423 3.6194 824.4982 4.3111 861.6046 1.4579 865.3407 2.1560 933.7102 2.4249 951.6112 4.2328 956.5622 36.3329 960.4753 36.1573 969.0233 9.3618 992.4283 2.9701 999.9260 0.9771 1011.1491 1.4261 1034.2326 24.8201 1039.7292 22.9617 1046.2149 7.9506 1066.5863 34.7166 1072.6974 41.9032 1078.1059 64.4701 1092.7266 109.1883 1101.9163 22.3148 1144.0991 28.5341 1171.4185 206.4201 1180.7842 1.4199 1201.3752 234.8742 1229.3893 118.1615 1262.6838 74.1518 1272.3606 25.6817 1285.5126 33.0335 1300.4357 63.6238 1324.0850 21.0690 1326.5438 3.1751 1329.6307 0.7516 1338.4917 44.3672 1344.7498 3.5010 1354.0453 17.9298 1380.3971 101.8361 1402.2496 14.8235 1407.3663 36.8596 1415.8842 15.0407 1430.5044 20.5901 1478.6861 10.4662 1481.8209 12.4919 1487.8077 7.0174 1513.5449 8.1720 1515.3745 6.0804 1524.2914 1.4493 1527.7985 2.1601 1535.1367 3.2300 1542.5431 5.6306 1731.2751 0.9729 1739.9642 1.5734 1843.4788 281.2581 1845.0161 325.9216 3014.0351 16.2993 3023.6021 26.2314 3033.1046 21.8412 3035.2953 10.1465 3045.4830 18.8026 3061.0863 2.7141 3063.8131 22.9679 3065.8326 32.8015 3079.6668 29.1664 3082.5510 7.7208 3086.1637 11.7982 3105.7978 43.6378 3107.3436 22.1970 3132.9543 22.2975 3156.5809 9.4008 3161.1304 9.3790 3174.3610 5.6741 3181.0424 5.6648 3240.7263 16.4419 3244.9050 15.5033 > 0.87947 GHz 0.11408 GHz 0.10753 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$