NIST 07071504593D 1 1.00000 -468.33437 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 30 0 0 0 0 0 0 0 0999 V2000 1.2514 -0.0548 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -1.2796 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -0.9809 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 -0.2127 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 -0.8758 2.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 -0.0169 3.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 0.2388 3.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.5488 -0.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 -0.6670 5.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 -0.1177 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 -2.3262 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 0.2929 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -1.9992 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.7315 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 -0.0338 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 0.7843 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -1.1082 2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 -1.8391 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 0.9580 3.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -0.7078 3.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 0.7813 3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 0.8331 4.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -1.6491 5.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -0.0473 5.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -0.8144 5.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -0.6289 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 0.8429 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 0.0864 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6411 -2.8411 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 -2.1696 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 -2.9993 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 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 > 35866-98-9 > B3LYP/6-31G* > 2.7812 debye > -468.334368747 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.0227 1.3128 45.8817 2.0528 61.9931 5.1901 102.9860 1.0152 129.5089 0.0685 146.5296 0.9065 219.4530 0.4298 224.8140 0.1773 237.0544 0.2279 250.1199 0.1678 264.1828 0.6743 274.9889 0.0603 308.7339 0.4585 320.8254 0.5758 351.5225 0.1544 399.9145 0.0948 413.8807 0.4845 458.1024 0.0957 471.9666 0.6442 497.0756 0.3352 532.2506 13.3252 725.3503 0.0978 771.7543 1.8866 828.2579 0.1590 881.9498 2.0006 919.0907 2.6961 937.7436 0.5982 942.1214 1.6832 943.4782 2.6196 958.3291 0.3961 975.7426 0.1522 983.9502 3.2399 1001.0744 0.9435 1042.1479 0.3795 1057.6752 17.8615 1072.0372 3.2562 1127.1671 1.1587 1143.1399 1.7192 1190.3510 11.5782 1204.5477 6.7658 1223.3429 2.6057 1231.9622 6.1010 1280.0393 3.9597 1291.9332 13.5783 1322.8828 0.3305 1335.3778 4.6249 1361.3088 10.1164 1379.0969 5.3680 1391.1700 4.1039 1418.7431 0.2519 1430.8078 5.7512 1431.4665 6.7976 1447.0576 9.1645 1449.7506 3.6578 1454.3042 2.1594 1503.6169 5.4095 1508.1922 0.2422 1516.6315 1.7517 1519.1236 1.0226 1521.6435 2.5046 1526.3792 0.5781 1528.7701 1.7674 1534.0510 1.4634 1534.9674 4.6328 1540.6321 7.2940 1542.2473 15.0127 1826.3897 166.9577 2893.4869 115.9929 3003.9855 11.2207 3019.4425 7.6314 3027.2095 33.1206 3035.8197 30.5795 3040.6209 7.4704 3041.9657 20.0372 3045.6910 44.2630 3049.3113 13.1084 3054.2306 0.8824 3074.7322 61.2808 3098.2098 11.6092 3103.7573 39.7952 3104.5580 21.2517 3105.3571 14.6804 3109.4705 51.6964 3112.8298 67.8546 3116.8664 36.7165 3119.2288 42.8645 3123.3667 27.8655 > 1.48843 GHz 0.55115 GHz 0.47598 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$