NIST 07081514183D 1 1.00000 -866.64761 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 43 0 0 0 0 0 0 0 0999 V2000 6.6125 1.9298 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0336 0.7138 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 2.2855 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 -0.1475 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4675 0.3480 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 0.1924 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2941 1.4142 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9551 1.6551 -0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2267 -1.3371 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8834 -0.9870 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2039 -0.3499 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4591 1.3238 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8062 0.9881 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5912 -0.7036 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7183 -0.9906 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 2.8923 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 2.8846 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3261 4.1736 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 4.1957 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 5.4737 -1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 5.4888 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 2.6069 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 3.2304 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 -1.0861 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 -0.4680 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5295 -2.3707 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1437 -1.7574 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1659 2.3571 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5564 1.7530 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 2.0142 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6986 2.7755 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 3.7317 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 2.9650 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 5.0473 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 4.2878 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 3.3227 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 4.0813 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 6.3457 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 5.5875 -2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7957 6.4137 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 4.6489 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6791 5.4105 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 22 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 3 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 9 2 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 13 2 0 0 0 0 12 28 1 0 0 0 0 13 12 1 0 0 0 0 13 29 1 0 0 0 0 14 15 3 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 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. > 2015-07-08 > 41424-11-7 > B3LYP/6-31G* > 7.0785 debye > -866.647614660 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.3990 0.2846 29.4222 0.5598 45.8748 0.4893 46.9111 0.3093 65.2047 1.3091 71.9984 0.6347 84.7153 1.7933 119.4042 1.1894 122.1358 0.4597 135.3670 2.1665 153.9460 0.0518 165.1043 2.3326 167.1352 0.8560 183.6263 0.7936 232.9344 3.9866 253.6498 0.0300 269.4097 0.2637 291.4316 0.3377 334.8947 0.4999 401.2368 0.1847 415.2716 0.0463 426.2891 2.0466 434.5809 0.1410 438.0568 0.3481 485.0774 0.2881 513.4119 1.7456 543.0770 14.2958 547.4388 9.8820 565.1276 1.5820 583.8536 9.3923 649.6136 0.8132 663.1780 0.4924 672.9670 14.7941 725.8697 0.5851 742.0366 4.2886 751.3520 0.9571 764.8225 0.2317 798.0218 2.7324 818.8420 11.9465 833.1858 2.5181 842.7667 65.1999 848.5951 6.9665 856.1806 2.0742 868.4365 7.9217 907.3424 1.5771 918.2803 1.3816 950.2825 0.6161 965.8688 0.5376 973.1918 0.1548 979.2225 0.0362 1013.3611 9.4557 1018.2511 6.3039 1023.0900 0.0239 1036.9320 2.0523 1051.0617 15.8728 1054.9239 0.1748 1064.7834 38.8616 1075.3526 60.8943 1082.8674 0.3622 1148.9689 4.4672 1149.8439 6.1794 1153.8889 12.6442 1204.5686 1.5702 1212.6713 4.2776 1213.8887 118.4303 1239.7214 4.7454 1244.5554 0.4435 1272.3747 14.5944 1299.3490 348.2441 1300.2745 43.2744 1313.9845 43.6054 1319.0256 76.6869 1334.2547 0.1241 1339.0131 49.2330 1342.2007 0.4443 1349.8002 0.2005 1351.8822 6.5224 1353.1443 0.6211 1357.1837 51.4555 1402.6393 8.9820 1428.1344 0.2425 1443.9693 3.2225 1447.8173 16.3300 1450.6411 34.1850 1471.6364 1.3090 1515.8965 0.3680 1517.6554 0.0534 1525.0294 2.9482 1531.1267 6.0880 1533.7804 10.7814 1541.4042 76.4916 1545.0181 103.3854 1553.2937 1.6986 1573.4363 37.0967 1596.3417 2.6972 1625.1551 18.9208 1660.2581 214.7605 1673.9211 51.2266 2344.2484 75.0622 3009.8643 17.2439 3016.0601 4.0293 3019.2825 10.0865 3029.3449 64.9757 3037.1608 0.2284 3043.3769 37.9825 3048.0257 23.4626 3049.6562 13.0466 3049.8091 31.8543 3070.0122 37.0970 3096.0993 66.8808 3108.2254 70.5357 3113.1682 42.6555 3192.7150 13.2640 3194.9620 12.2864 3203.4476 3.9571 3204.0989 2.8136 3218.5155 5.9459 3219.8016 14.8014 3221.4622 1.4852 3229.7777 14.9839 > 1.90293 GHz 0.06556 GHz 0.06386 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$