NIST 06241416313D 1 1.00000 -771.45554 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 191.9790 50.0298 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 191.2778 48.6675 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 186.6465 44.3425 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 186.1906 44.0961 -1.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 186.5805 43.4628 0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 187.2266 45.7202 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 192.2525 47.5110 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 187.6243 45.8582 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 186.2428 45.0843 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 185.6882 44.4408 -3.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 188.2855 47.1866 1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 185.6923 45.3987 -4.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 189.3617 47.3983 1.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 187.9221 47.9667 2.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 185.1290 44.7562 -6.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 190.0864 48.6298 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 192.8202 50.0888 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 191.2959 50.8570 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 192.3770 50.1894 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 190.8818 48.5637 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 188.0981 45.8897 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 186.4945 46.4908 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 191.7489 46.5426 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 193.0769 47.5252 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 192.6877 47.5883 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 186.7523 45.7599 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 188.3158 45.0492 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 185.6443 45.9607 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 187.2782 45.4139 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 186.2831 43.5474 -3.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 184.6671 44.0942 -3.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 185.1071 46.2964 -4.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 186.7183 45.7448 -5.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 185.1439 45.4594 -6.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 185.7135 43.8752 -6.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 184.0917 44.4321 -5.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 190.4068 48.6664 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 189.4064 49.4720 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 2 16 1 0 3 4 1 0 3 5 2 0 3 6 1 0 4 9 1 0 6 8 1 0 8 11 1 0 9 10 1 0 10 12 1 0 11 13 1 0 11 14 2 0 12 15 1 0 13 16 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 6 21 1 0 6 22 1 0 7 23 1 0 7 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 12 32 1 0 12 33 1 0 15 34 1 0 15 35 1 0 15 36 1 0 16 37 1 0 16 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. > 2014-06-24 > U324853 > B3LYP/6-31G* > 5.2830 debye > -771.455538793 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.7733 0.3520 32.3147 1.8187 35.8769 0.4172 45.4394 0.5769 48.0963 0.7234 65.7261 0.1351 72.2734 1.3517 91.5704 1.5431 111.3196 2.5557 124.9176 0.0962 144.2140 1.1026 159.2240 1.5648 184.7622 4.8364 214.9504 2.8483 228.0498 0.2256 250.6338 3.6128 251.9966 0.2074 255.4448 0.6060 271.8186 4.8167 323.5743 4.2102 339.9268 0.5625 393.1869 3.0363 419.3053 1.2234 429.0892 3.2598 490.6119 0.7921 536.4663 7.7395 552.4564 5.1663 617.5527 28.1160 667.4605 6.9413 722.4356 2.0692 754.7788 2.6556 811.0131 5.9809 826.5130 0.0074 831.1130 1.2914 874.8118 2.6263 922.6566 4.6994 924.6489 4.9408 932.5369 11.3167 945.9974 3.0230 966.1145 0.1136 971.2327 2.6149 982.3519 4.7523 1025.9611 32.3760 1039.1659 3.9804 1063.1470 92.2404 1071.0413 33.0536 1075.2690 10.7516 1088.2294 16.6393 1146.4450 67.3365 1161.8765 2.8967 1182.5805 87.0957 1196.3217 4.9934 1198.1955 6.5283 1209.2169 342.1880 1213.5218 8.4108 1264.1953 9.5585 1281.2172 250.1297 1286.5438 32.6023 1312.0010 17.8943 1314.9650 221.0726 1330.0646 20.4255 1341.4524 0.8836 1346.0124 3.5705 1349.8316 12.8372 1390.9210 5.7349 1407.0305 0.8844 1415.4509 60.2345 1425.9552 3.3328 1431.4733 7.2858 1442.5699 8.5245 1447.7508 5.0543 1452.6259 3.7687 1491.0456 3.1036 1501.6656 15.5257 1519.1165 0.6304 1519.9444 0.4571 1522.2532 1.3405 1525.7618 0.2508 1530.5041 6.4625 1533.6302 3.4735 1536.2779 4.3139 1537.4660 4.2013 1543.6476 12.7415 1547.8337 3.3388 1828.1788 241.3259 1841.7260 301.2150 3024.7598 6.2083 3028.2218 11.8567 3032.0632 36.3415 3042.2013 21.7970 3046.6172 25.4790 3046.6781 17.0981 3053.0151 10.9252 3053.8758 42.5781 3056.3624 17.5488 3062.2354 27.8167 3070.3479 6.7102 3086.9495 5.7006 3096.4502 0.3966 3100.8490 30.0254 3103.7412 0.7627 3106.3031 14.9117 3113.4580 74.0924 3113.8902 72.2041 3118.3973 36.9647 3119.4077 37.5483 3133.6914 28.3619 3157.2513 6.6181 > 0.60183 GHz 0.17958 GHz 0.15060 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$