NIST 07301409053D 1 1.00000 -735.32020 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 39 0 0 0 0 0 0 0 0999 V2000 6.4359 1.8167 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 2.7048 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 2.3104 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 1.0595 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6631 0.1741 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 0.5754 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 -1.1438 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 -1.5837 1.3404 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 -1.8460 1.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 -1.8262 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -3.2651 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6452 -3.3549 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 -4.7967 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 -4.8985 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7809 -6.3411 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 4.0630 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3984 2.2028 -2.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 2.9999 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 0.7906 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3428 -0.1069 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 -1.2466 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.3365 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 -3.8224 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 -3.7325 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 -2.7752 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 -2.8822 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 -5.3788 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 -5.2682 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9728 -4.3149 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 -4.4281 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 -6.3805 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 -6.9410 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 -6.8269 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 4.6171 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 4.6701 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 3.9830 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1284 1.4086 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8772 2.4000 -3.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 3.1161 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 5 7 1 0 14 15 1 0 2 16 1 0 7 8 2 0 1 17 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 3 18 1 0 4 19 1 0 6 20 1 0 10 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 12 25 1 0 12 26 1 0 13 27 1 0 13 28 1 0 14 29 1 0 14 30 1 0 15 31 1 0 15 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 17 38 1 0 17 39 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. > 2014-07-30 > R543221 > B3LYP/6-31G* > 4.7381 debye > -735.320200907 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.2514 0.0400 30.7569 0.9311 42.9805 0.2186 54.5581 0.7419 75.4096 0.6878 87.9331 0.7053 110.7029 1.1472 130.3577 0.0360 137.2249 0.0273 145.0161 0.1725 155.8358 2.7360 167.5377 0.8301 186.5184 0.3730 205.4440 0.8365 241.6028 1.5956 248.3489 0.0215 275.3246 0.8150 297.1550 1.6694 314.3814 2.3590 358.2101 1.6087 400.3754 0.8271 441.2577 1.0900 457.3436 4.7760 458.0026 1.7840 520.3647 1.3397 541.9107 6.6220 603.8591 0.4613 621.2715 12.3114 710.4400 1.3292 721.7915 11.4194 741.0332 3.8559 756.1087 4.9187 761.0106 0.4382 774.0932 21.1463 816.1197 1.6309 850.6080 12.5000 901.7150 13.2398 905.6841 2.1235 913.7884 4.4734 922.8735 6.1230 965.6615 1.1755 1010.9753 15.7337 1018.3890 1.9534 1022.9554 9.2205 1028.4189 2.5079 1049.7171 2.5250 1053.3828 34.3147 1060.1041 12.6167 1067.2403 3.7723 1078.2450 0.5149 1084.6909 0.0837 1133.1654 155.6974 1148.9478 5.4278 1164.1974 96.7790 1197.3887 37.3111 1216.2072 40.7629 1242.3558 41.3970 1254.6501 41.1565 1270.8028 2.6894 1287.7672 310.3125 1305.2561 78.0117 1327.4824 58.8576 1337.4657 3.2492 1340.3500 7.8644 1346.1566 2.4865 1351.5514 1.7256 1353.1897 6.4724 1400.5393 1.1403 1427.8414 0.5769 1437.1825 5.2309 1440.6282 2.3552 1442.3550 1.7322 1451.0662 0.0893 1452.8229 27.5164 1506.5028 0.0852 1515.3524 0.4119 1516.7954 0.1421 1518.8750 16.2750 1521.1943 13.4949 1522.2098 3.1760 1523.1644 0.8321 1529.7505 5.7539 1531.7177 0.7997 1540.6880 4.6015 1545.7395 0.3814 1547.8737 3.5237 1623.7192 2.8963 1667.9557 25.6269 1812.1553 310.1567 3013.5036 1.9544 3018.2047 3.6899 3028.5551 58.7101 3036.7700 1.5884 3038.5722 7.6943 3039.9891 49.8643 3042.5554 36.9490 3044.6655 5.0569 3047.6281 0.4561 3053.1392 64.5298 3069.1269 40.7809 3086.3434 32.1455 3087.1120 18.4203 3088.0101 4.4207 3107.3503 55.7992 3112.5140 42.3120 3114.2193 63.8591 3128.6824 23.7301 3132.1208 10.4481 3182.5304 16.5999 3208.5163 3.6600 3215.1496 12.0541 > 0.80037 GHz 0.15023 GHz 0.13832 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$