NIST 06231419233D 1 1.00000 -465.89894 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 28 0 0 0 0 0 0 0 0999 V2000 0.8309 1.4547 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 -0.1222 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 0.0446 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 0.2463 -1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 1.2144 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 2.0234 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 1.4394 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 -0.6474 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 -0.9565 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 2.2057 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 1.3368 -0.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 1.9524 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 -0.7016 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 0.6570 -2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 -0.6910 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 3.0250 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 1.4063 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 2.2293 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -1.7109 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -0.5512 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -0.1167 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 -0.6662 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -0.8881 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -2.0147 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3876 2.9329 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 2.5695 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 1.2682 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 6 5 1 0 1 7 1 0 7 3 1 0 1 2 1 0 2 8 1 0 1 6 1 0 2 9 1 0 3 2 1 0 6 10 1 0 4 3 1 0 5 11 2 0 1 12 1 0 3 13 1 0 4 14 1 0 4 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 8 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 10 25 1 0 10 26 1 0 10 27 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. > 2014-06-23 > R586788 > B3LYP/6-31G* > 2.7843 debye > -465.898944258 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 78.8010 4.0986 171.1129 0.0262 187.6755 0.2671 195.6906 0.0229 213.1293 0.0265 245.0681 0.6532 277.2250 3.0195 289.1322 0.7717 353.0409 0.1323 371.7260 1.1813 394.6812 2.7651 406.3354 0.4152 444.2510 5.6851 487.7392 2.3081 540.4267 0.2876 576.0435 1.3780 625.7085 0.9916 659.5081 0.7580 700.3905 1.9256 826.2803 0.8790 849.9149 0.3976 870.4539 3.0343 891.0023 2.4703 927.3428 3.3555 956.4276 1.3273 965.0486 0.8011 980.0701 3.3798 1016.9580 6.9442 1026.7679 3.9037 1042.3663 2.0133 1056.8610 2.2445 1069.8644 16.3734 1115.4176 13.8268 1124.7946 3.5442 1157.3486 5.9194 1185.0353 3.2289 1210.1887 17.1416 1217.8040 0.3800 1238.3256 1.0693 1248.5457 3.3144 1265.3975 1.9798 1301.8738 1.3825 1314.1900 1.7560 1326.4841 1.4004 1352.1610 2.8000 1365.7742 14.5775 1380.7222 0.3213 1428.1904 6.4150 1434.4513 5.1350 1453.0842 4.3254 1481.9562 6.9717 1515.8347 0.8894 1517.1821 2.6386 1526.4770 2.2673 1530.8014 3.9603 1536.3702 2.2900 1543.3202 6.9073 1545.3539 7.3098 1808.6525 157.0753 2989.5238 15.4711 3038.9994 6.2585 3040.1596 23.5708 3045.0997 42.5566 3057.1386 26.0395 3061.1764 20.6639 3064.5756 88.0670 3069.3196 19.2813 3090.2979 13.2001 3093.4284 3.3589 3100.9655 57.0781 3123.4364 18.8482 3128.8395 24.3167 3135.8644 27.9241 3138.7284 50.0722 3149.3735 11.6182 > 1.67206 GHz 0.99645 GHz 0.90562 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$