Benzenamine, N-(1,3-benzodioxol-5-ylmethylene)- NIST 06261315303D 1 1.00000 -745.28221 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 30 0 0 0 0 0 0 0 0999 V2000 -1.8494 -8.0400 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 -6.7433 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 -8.9817 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3413 -6.4287 -1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 -5.8414 -1.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -7.3821 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -8.6578 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 -4.6002 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 -3.6016 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 -1.2638 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5240 -1.6549 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 -2.2687 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8305 -2.9817 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6472 -0.8804 -1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 -3.9761 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1637 -3.0771 -1.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7229 -1.7827 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 -8.2808 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -9.9761 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 -5.4489 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 -7.1287 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 -9.3985 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 -4.2176 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0169 -0.2324 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 -2.0063 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1096 -5.0064 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2432 -1.4394 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4079 -1.8253 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 18 1 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 3 19 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 5 8 2 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 3 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 15 2 0 0 0 10 24 1 0 0 0 11 10 1 0 0 0 12 9 1 0 0 0 12 10 2 0 0 0 12 25 1 0 0 0 13 11 2 0 0 0 13 16 1 0 0 0 14 11 1 0 0 0 15 13 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 14 1 0 0 0 17 27 1 0 0 0 17 28 1 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. > 2013-06-26 > 27738-39-2 > Benzenamine, N-(1,3-benzodioxol-5-ylmethylene)- 3,4-Methylenedioxybenzylidene aniline > B3LYP/6-31G* > 1.8942 debye > -745.282210982 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.0109 0.6117 44.6970 3.7531 57.4674 3.3745 60.0625 1.4174 122.0484 2.9877 159.3613 0.4915 222.8381 3.0589 234.2396 3.1357 258.9713 1.1909 310.9659 2.3098 376.2257 1.0947 419.9276 3.5439 424.9533 1.1099 443.4793 1.9998 494.4256 9.4818 509.4958 20.1479 544.4051 2.0363 609.2068 0.1769 624.2412 7.5337 633.3612 0.1337 653.8733 3.7876 708.2587 14.5369 713.4526 7.7536 737.2209 1.3545 776.3602 26.4105 805.2185 9.8322 821.2137 31.4411 830.5841 18.5561 849.5657 1.3283 871.6922 12.6080 905.6994 10.2267 919.4829 13.7073 922.9775 0.8929 963.9997 0.2874 967.8213 20.8840 981.2517 19.7383 990.3036 0.4069 1007.0920 7.2579 1017.3837 2.0246 1054.0521 5.1247 1073.1828 145.2358 1110.5424 7.1905 1127.7817 43.5438 1151.3582 10.1089 1157.7855 2.9583 1190.0258 1.1043 1200.6727 7.3338 1207.6221 1.5446 1219.7264 5.4790 1253.5633 98.1597 1293.3868 19.1653 1309.0030 417.9325 1334.0295 3.5976 1363.2606 2.6068 1389.5750 0.1968 1440.6643 9.9715 1451.5390 0.8688 1494.6046 181.6644 1498.0726 95.7914 1535.0793 81.1338 1541.3208 190.5637 1576.7890 0.0929 1632.3350 4.5939 1647.0442 147.6670 1657.4114 1.8222 1675.9332 12.0120 1700.9398 133.0229 3028.6407 48.0151 3042.2796 153.7359 3108.7465 54.5050 3180.3199 5.1288 3188.4031 7.1815 3193.3903 7.5675 3199.2064 22.9411 3207.1969 32.2072 3214.5371 16.7414 3229.8745 7.8557 3246.3472 2.3399 > 1.78196 GHz 0.17242 GHz 0.16021 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$