NIST 07131421113D 1 1.00000 -713.33540 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 37 0 0 0 0 0 0 0 0999 V2000 2.5254 -0.2073 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 0.3043 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3231 1.3341 -0.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8089 0.8605 -1.8253 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 1.7561 -2.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 -0.3411 -1.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 0.8435 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 0.2874 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 1.3164 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 0.9792 1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 1.2904 2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 1.9635 3.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1987 2.2776 3.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3488 2.9565 5.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 0.7600 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -0.6673 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 -1.0226 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 -0.5191 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 1.7001 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 1.2314 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 -0.5862 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 -0.0845 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 2.1914 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 1.6824 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 1.8999 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 0.3047 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 0.3582 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0111 1.9374 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 2.8948 3.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 1.3181 4.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7833 1.3468 3.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6327 2.9201 3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3996 3.1678 5.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8033 3.9077 5.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9543 2.3228 5.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 1.5175 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 -0.0970 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 0.4212 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 8 9 1 0 4 5 2 0 2 10 1 0 2 3 1 0 10 11 1 0 4 6 2 0 11 12 1 0 1 2 1 0 12 13 1 0 1 7 1 0 13 14 1 0 3 4 1 0 9 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 8 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 12 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 14 33 1 0 14 34 1 0 14 35 1 0 15 36 1 0 15 37 1 0 15 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. > 2014-07-13 > R497024 > B3LYP/6-31G* > 3.4213 debye > -713.335404802 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.8472 0.2490 38.2861 0.2457 43.2203 0.8272 52.4343 0.1653 53.3574 0.1433 67.3263 0.0116 90.1702 0.0263 105.5925 0.0638 132.1629 0.0571 138.3268 0.0197 138.8532 0.0831 153.9992 0.2535 191.8428 0.0758 210.3207 0.2543 241.0140 1.5894 248.2170 0.0087 253.0600 0.0030 297.0101 0.2160 346.8432 0.0179 355.7747 0.1929 409.3020 2.2177 443.1566 1.0580 493.2169 1.8074 557.1412 3.5904 652.8414 3.3175 704.2285 22.5422 740.7748 4.9588 741.5063 2.0217 761.5888 10.1338 765.8679 1.0153 772.1601 3.0099 844.3537 8.5379 850.5655 18.1869 883.7714 158.7529 889.6160 115.9015 908.2386 4.3914 918.4671 28.7496 950.4202 10.6166 968.2217 0.0363 1007.5429 9.8530 1016.1088 0.2569 1034.7823 0.3114 1044.9977 1.2740 1056.9678 3.4536 1071.9231 0.1738 1074.0124 0.3370 1084.4801 1.2670 1126.9118 3.7059 1149.0769 8.5728 1172.3792 14.2698 1199.7660 3.9218 1246.9446 0.8805 1250.5012 1.3221 1262.9672 4.1967 1285.6318 3.2149 1309.3311 4.1797 1314.7443 0.2627 1327.1991 75.2281 1339.6128 176.6018 1347.3387 1.0907 1348.4302 3.7674 1348.7894 17.3282 1352.5719 0.5513 1360.7198 5.5385 1385.5113 3.4030 1405.1004 10.9617 1417.9543 7.3131 1422.9983 2.3371 1429.6401 1.7081 1433.0160 6.6837 1443.7520 2.1659 1443.8115 1.2130 1506.4472 1.2700 1513.8600 3.6764 1516.3413 0.4332 1517.0242 0.2842 1520.9437 0.4741 1521.6421 1.2791 1530.1864 6.1134 1531.0797 6.0146 1533.1921 1.0083 1534.5102 0.7382 1542.8932 4.0924 1543.6746 4.6282 1744.1499 316.9531 3013.6060 9.1617 3013.9083 7.4788 3022.8438 1.8866 3026.1008 21.8710 3029.9482 49.8453 3034.6836 9.3702 3037.7758 3.1972 3040.1102 3.5918 3041.6357 23.4852 3042.5538 11.2351 3042.9842 82.9699 3044.2884 40.6193 3059.3588 11.3155 3062.0953 20.4148 3073.3528 4.3983 3076.3717 25.5626 3092.4497 21.6724 3093.5477 59.4621 3107.0154 60.0378 3107.2202 58.6523 3109.1439 52.0695 3112.7542 41.8641 3113.2397 42.3427 > 0.59992 GHz 0.22240 GHz 0.17388 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$