NIST 07071521253D 1 1.00000 -543.31313 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 -4.3637 0.8351 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 1.4087 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 0.8738 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 1.2426 -1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4134 -0.4673 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5469 2.0029 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 1.7207 -2.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6118 -1.0472 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 -1.4889 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8702 -0.2787 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9849 3.3653 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0488 2.0233 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6866 0.6360 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 0.2251 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 1.9868 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 0.6251 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4906 -0.3063 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1511 -1.9054 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -1.4066 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3491 -1.6181 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7323 -2.4688 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9901 -1.1674 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3414 -1.2657 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8561 0.1561 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 3.4495 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1621 3.6249 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 4.1296 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2734 2.5526 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4932 2.6452 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7252 0.6990 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7197 0.2300 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 6 2 0 0 0 0 3 5 1 0 0 0 0 4 7 2 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 5 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 10 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 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. > 2015-07-07 > 4951-40-0 > B3LYP/6-31G* > 4.5435 debye > -543.313134369 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 49.2953 0.8624 66.4414 2.4773 95.3113 4.4350 129.4954 0.2923 144.5934 0.1178 184.7367 5.2627 226.3796 0.8096 238.5089 1.7840 259.4586 0.4485 266.6381 1.1512 282.0553 1.9422 310.7355 2.6293 319.0530 0.1197 363.3255 2.8668 380.1097 1.9524 393.4686 0.5100 409.4677 2.5537 431.5908 1.5430 486.3721 0.9364 507.6945 0.6052 568.4342 8.1411 588.9481 2.5924 663.6779 2.4952 717.3344 2.3381 805.4967 3.6204 862.6698 2.2750 870.1830 2.8380 893.6817 0.6585 915.7743 1.1817 946.5154 0.5267 956.2847 1.0218 999.6211 3.1266 1008.2701 16.9617 1013.7343 0.4160 1034.4717 8.5433 1040.6288 4.9677 1050.0978 12.3939 1077.7371 3.4291 1085.4946 2.1902 1151.7325 162.2961 1158.9960 9.7270 1170.1037 2.2369 1210.1429 2.7565 1210.8382 3.5795 1238.3939 3.1565 1248.3080 2.4787 1273.5805 3.4135 1309.8325 4.7587 1326.0126 3.4875 1363.1470 7.4392 1389.3003 0.9202 1400.4675 0.3147 1409.0618 2.6449 1424.0681 5.0346 1440.0315 3.7938 1442.2969 0.8773 1447.4088 3.0198 1498.4822 5.6386 1511.2204 1.8212 1515.6015 11.1649 1516.7185 1.8815 1521.0619 7.2488 1527.1665 2.0041 1530.5693 5.2175 1537.5770 5.4903 1542.8197 4.6353 1659.3498 137.3412 1691.0598 3.6838 1787.2484 356.0985 2883.4195 129.8059 2998.9651 27.5838 3024.8918 26.2582 3031.5093 20.0806 3037.3544 24.3317 3042.2516 17.5959 3047.8988 30.8261 3051.7221 36.4255 3071.0648 51.8411 3074.8140 22.4790 3087.1282 50.1337 3107.4934 5.1348 3112.0510 64.6581 3119.2477 26.2892 3121.2291 28.2151 3147.9759 23.1962 3155.8755 11.4869 3211.2225 4.9119 > 1.21632 GHz 0.49107 GHz 0.39205 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$