NIST 07301423013D 1 1.00000 -691.33558 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 29 0 0 0 0 0 0 0 0999 V2000 0.5226 2.2864 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 3.3042 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 1.0190 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 2.5094 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 1.4402 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 3.7349 -0.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 0.1752 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -0.0588 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 -1.3590 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1335 -2.5178 0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -3.7507 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -5.0006 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -3.7715 1.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 3.7605 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 4.7750 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 0.8789 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 1.6320 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 -0.6331 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -1.4005 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -2.5916 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 -4.8366 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 -5.2483 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 -5.8378 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 4.5521 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 2.9465 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 4.1568 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 4.5217 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 4.9501 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 5.6711 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 5 4 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 7 5 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 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. > 2014-07-30 > 15001-27-1 > B3LYP/6-31G* > 3.6847 debye > -691.335584776 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.1247 2.9713 52.0685 0.6985 72.8205 1.8409 90.4312 6.1121 94.2297 1.8078 116.9043 0.0498 125.5909 0.1940 137.3303 1.1403 155.3520 0.4573 171.3075 0.3072 191.1519 5.0991 224.2742 1.6630 250.9622 1.8727 268.8160 11.3634 317.1031 2.5736 359.7325 0.7211 410.6233 0.6310 419.3324 4.8514 464.0708 15.7760 528.2374 8.2628 556.9598 18.3384 569.6767 12.7272 607.1436 11.9427 631.7057 5.1447 652.1444 2.0147 749.7881 0.5017 765.0356 17.6163 775.7255 5.8656 842.9572 25.8435 866.6344 2.3939 913.3398 1.7840 925.8195 11.5907 941.6349 35.1222 952.9908 3.5820 983.5464 55.0490 1036.1263 20.7749 1038.0402 98.3978 1051.6649 90.6588 1059.3210 0.4478 1141.7337 67.0834 1182.5906 11.8714 1185.0653 9.2597 1188.7363 39.5288 1207.9529 173.1573 1212.5702 2.0798 1222.3288 1.6755 1254.1484 45.4412 1298.8865 36.0525 1306.4470 468.2792 1327.9091 37.9301 1355.7158 1.8990 1361.5369 1.4066 1410.7049 39.8214 1448.0110 45.7778 1485.2155 27.3031 1495.5368 11.0896 1504.1910 8.1454 1504.4777 0.9843 1515.3904 6.2326 1516.8888 9.0078 1538.4266 2.8419 1543.9074 3.3376 1552.0713 205.1345 1612.2871 86.3882 1655.1297 105.0161 1673.5558 281.5087 1782.1314 104.8680 3041.6091 69.4668 3044.2134 65.1041 3044.6063 3.6087 3100.4346 12.8073 3114.9146 25.2389 3122.1286 28.5403 3157.1076 27.1572 3161.0714 25.3689 3167.4987 14.9820 3169.2457 0.3077 3180.0494 12.8127 3202.4919 4.5360 3205.1727 4.5176 3217.9100 10.0025 > 1.57147 GHz 0.23346 GHz 0.21007 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$