Benz[a]anthracene, 7-butyl- NIST 07071302123D 1 1.00000 -850.43059 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 45 0 0 0 0 0 0 0 0999 V2000 0.4770 2.5596 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 3.8319 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 1.4623 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 4.0995 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 1.7418 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 0.1300 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 3.0762 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 0.6979 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 -0.9022 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 -0.1737 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -0.6151 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 -2.2769 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 -1.7021 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -3.2784 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -3.0310 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7595 -1.4958 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 -4.0874 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 -2.5453 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2328 -3.8546 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 -0.5336 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -0.8327 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 -1.1904 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 2.3899 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 4.6430 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 5.1116 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 3.2638 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 0.9523 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -0.9897 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 0.6848 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 -2.5235 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -4.3020 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 -0.4983 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -5.0947 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7143 -2.3500 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9444 -4.6757 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 0.2920 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 -1.4022 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 -1.6572 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 0.0387 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 -1.3981 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 -0.3709 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 -2.0797 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 0 10 20 1 0 20 21 1 0 21 22 1 0 6 3 1 0 3 1 2 0 1 2 1 0 2 4 2 0 4 7 1 0 7 5 2 0 3 5 1 0 5 8 1 0 8 11 2 0 11 9 1 0 6 9 2 0 9 12 1 0 12 14 2 0 14 15 1 0 15 17 2 0 17 19 1 0 19 18 2 0 18 16 1 0 16 13 2 0 11 13 1 0 15 13 1 0 1 23 1 0 2 24 1 0 4 25 1 0 7 26 1 0 8 27 1 0 10 28 1 0 10 29 1 0 12 30 1 0 14 31 1 0 16 32 1 0 17 33 1 0 18 34 1 0 19 35 1 0 20 36 1 0 20 37 1 0 21 38 1 0 21 39 1 0 22 40 1 0 22 41 1 0 22 42 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. > 2013-07-07 > 18868-65-0 > Benz[a]anthracene, 7-butyl- > B3LYP/6-31G* > 0.3444 debye > -850.430586635 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.7416 0.0072 40.7037 0.0486 64.9191 0.2420 68.0808 0.0129 82.7618 0.0132 130.3706 0.0285 131.2471 0.0581 161.9122 0.7495 171.0309 0.3328 212.0116 0.1333 241.1805 0.0591 250.3866 0.0033 288.7648 0.0761 297.5753 1.0216 334.5861 1.1608 356.1443 0.3961 386.8017 0.0526 394.4887 0.0139 427.5658 2.8347 453.1488 2.0364 460.2368 2.0597 523.8294 0.3693 530.7040 2.9129 531.5068 1.9588 552.0249 1.1865 571.8383 3.0688 580.1331 3.7160 603.6261 4.0494 639.7406 0.6233 663.8997 4.1867 686.1098 1.5720 703.8844 3.1784 741.9134 2.3501 755.7146 15.2425 762.5898 40.2444 774.2641 1.5531 782.9929 2.6706 785.3497 0.4732 803.2621 1.3639 829.7405 0.8936 833.7699 26.4189 857.2911 14.3811 880.2081 6.9104 880.7897 6.1020 887.3298 6.6683 906.8939 0.1773 915.3325 0.9390 939.4089 2.5812 942.7721 3.0302 954.8186 1.5910 970.6050 0.4541 973.2476 0.4415 983.9263 0.0986 985.9866 0.0884 1011.0094 1.2262 1055.8311 3.1073 1062.1324 0.4183 1068.8629 0.9390 1077.4105 4.5273 1131.2050 9.0614 1133.9933 0.0589 1136.9374 0.8809 1177.5407 0.8597 1189.9315 1.0951 1201.5880 0.5218 1210.1506 0.0768 1236.7329 0.2237 1254.2680 1.4304 1257.1220 0.5505 1272.9935 5.0734 1284.5647 9.9535 1291.4500 0.1310 1297.7243 1.6647 1323.3355 2.6906 1341.2799 0.7251 1344.1528 0.2618 1368.6654 1.3740 1377.7070 1.2099 1391.7514 4.4935 1395.0349 9.6287 1415.0592 1.3391 1421.2957 0.0160 1443.7422 1.5587 1457.0923 4.0486 1463.6704 2.1864 1483.0402 0.6586 1501.0690 4.2690 1517.2057 0.0995 1522.7431 3.5545 1529.2867 1.0735 1530.9385 6.5846 1540.5071 2.1063 1552.5464 16.3954 1565.6475 8.7564 1593.2224 1.7325 1613.4015 1.6699 1637.5338 1.7550 1666.1925 1.0841 1673.2166 0.5093 1681.1918 2.7523 3022.0818 18.6251 3035.7806 19.1454 3043.9530 42.8165 3046.6793 4.5478 3071.4990 11.9292 3073.7700 41.6773 3102.2578 11.2477 3109.5508 65.8515 3112.4962 47.8562 3177.6635 1.9896 3177.8071 0.4257 3181.9219 12.8015 3188.8980 5.3044 3189.3460 21.9909 3200.8840 20.2109 3205.6111 29.7730 3207.8076 33.4501 3223.4478 32.8510 3224.0225 19.9311 3229.8104 20.3459 > 0.38100 GHz 0.19814 GHz 0.13503 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$