NIST 06051416113D 1 1.00000 -459.68241 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 0 0 0 0 0 0999 V2000 5.1570 -0.6926 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 -1.0896 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -0.2217 -0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 1.0831 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 1.4975 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4491 0.6080 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 2.0467 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 1.7104 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 2.6827 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 2.9457 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 -1.6757 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -2.1416 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 3.0957 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 0.6554 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 3.7163 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 2.6156 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 2.4635 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 3.0067 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 3.5513 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 3.3931 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0392 -1.4510 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8094 -1.6132 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9465 -2.7031 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 7 8 2 0 8 9 1 0 5 10 1 0 1 11 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 2 12 1 0 7 13 1 0 8 14 1 0 9 15 1 0 9 16 1 0 9 17 1 0 10 18 1 0 10 19 1 0 10 20 1 0 11 21 1 0 11 22 1 0 11 23 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. > 2014-06-05 > R500026 > B3LYP/6-31G* > 0.5889 debye > -459.682411449 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 60.0694 0.9960 75.0371 0.0039 94.1910 0.0017 129.0913 0.5439 169.9230 0.6789 185.5667 1.3097 204.2448 0.3346 220.0179 1.7194 279.1768 0.8930 337.9845 0.4766 354.0296 1.5278 387.6429 1.1141 479.8458 9.7947 484.3481 0.0605 574.3866 1.2546 588.3799 0.4120 595.0988 0.4558 716.1723 0.6983 773.1075 1.1472 836.1346 1.8251 850.0177 0.5210 929.2221 3.8659 956.0480 23.5963 990.7791 11.9981 1001.3173 8.5203 1014.5056 24.8245 1054.5986 6.0057 1064.3204 6.1072 1076.2899 0.5591 1081.7039 0.3921 1124.0471 3.7017 1167.7563 14.5177 1253.9703 30.0306 1301.1585 10.3538 1309.5018 7.1247 1329.3100 12.5384 1366.0992 2.1702 1405.4491 53.9195 1434.7967 20.4364 1438.5327 4.3442 1440.3903 8.6461 1477.9113 21.3451 1505.9346 6.8925 1506.6816 5.7766 1514.8891 15.1458 1517.0945 5.4290 1519.5425 23.9044 1525.4067 29.9662 1584.8215 10.6373 1618.7769 6.2026 1726.7443 52.9030 3029.3827 41.9621 3047.5443 14.1700 3053.6073 23.3674 3073.9620 21.5638 3099.3843 15.5846 3111.9002 13.1961 3116.7862 19.7112 3134.5794 12.9991 3157.0546 8.4488 3166.8966 41.1303 3181.4734 1.6085 3188.8945 20.8289 > 2.37039 GHz 0.63538 GHz 0.50578 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$