4,5-Octanedione NIST 11121313213D 1 1.00000 -463.72997 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 70.1556 29.9243 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 68.6826 29.4324 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 67.6041 30.4912 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 68.4546 28.2361 -0.9089 O 0 0 0 0 0 0 0 0 0 0 0 0 71.2338 28.8652 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 70.3837 31.1206 -0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 67.3807 31.0002 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 71.4502 28.3488 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 66.2615 32.0425 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 72.5694 27.3066 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8908 31.3365 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 66.6822 30.0444 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 70.9504 28.0232 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 72.1576 29.3141 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 67.1390 30.1466 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 68.3154 31.4334 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 71.6883 29.1992 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 70.5138 27.9134 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 66.1208 32.3909 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 66.4922 32.9161 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 65.3075 31.6276 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 72.7051 26.9529 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 72.3422 26.4361 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 73.5250 27.7236 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 2 0 2 3 1 0 2 4 2 0 3 7 1 0 5 8 1 0 7 9 1 0 8 10 1 0 3 11 1 0 3 12 1 0 5 13 1 0 5 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 9 19 1 0 9 20 1 0 9 21 1 0 10 22 1 0 10 23 1 0 10 24 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. > 2013-11-12 > 5455-24-3 > 4,5-Octanedione 4,5-Octadione Bibutyryl Nsc 23256 > B3LYP/6-31G* > 0.5954 debye > -463.729969819 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.1544 2.0179 49.2644 0.1069 56.8622 0.4243 76.2360 0.0373 87.3421 0.0074 147.2978 7.5495 179.1125 0.8333 243.5511 5.4102 248.4479 0.0381 261.2981 7.7435 283.8113 0.0852 352.1430 0.5190 380.9902 0.5010 454.3283 3.8845 549.0038 53.9341 567.3339 0.1058 716.1675 0.0624 748.3707 2.9229 766.2251 0.0735 774.4626 9.1562 892.7802 0.2032 900.9314 0.2103 910.7356 0.1590 917.6892 1.3467 999.0986 69.5731 1046.4331 1.5014 1048.4328 9.8967 1095.8832 5.0767 1102.8554 5.6289 1116.4648 16.7814 1172.5286 54.2004 1244.0449 0.2022 1277.5990 12.7180 1296.7942 0.0111 1310.9531 9.4536 1323.9469 0.9350 1343.5335 11.0568 1350.4068 1.4262 1390.2388 7.2778 1390.3901 16.8021 1441.4058 0.8582 1441.5567 0.3122 1492.6111 3.1258 1495.0387 9.1406 1523.1008 0.9335 1524.1542 0.4369 1528.3205 4.9256 1528.4096 8.5748 1536.4653 1.8730 1536.6517 5.8053 1795.7197 214.4420 1796.2745 4.2175 3046.3568 43.3293 3046.5274 3.1259 3048.7187 21.3916 3049.3938 15.4635 3071.4962 13.6278 3071.9980 19.0515 3086.8388 0.6936 3086.9460 2.9100 3114.4520 1.8735 3114.5711 40.4825 3117.6066 1.3895 3117.7404 66.7770 3129.3017 0.4158 3130.0750 67.7227 > 2.40209 GHz 0.59142 GHz 0.57261 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$