1,4-Benzenediamine, N1,N4,N4-trimethyl- NIST 11121313213D 1 1.00000 -460.87242 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 6.9068 4.2760 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8359 3.0677 -1.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1516 1.9413 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3591 0.6916 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2281 1.9960 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -0.4403 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 -0.3874 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 0.8564 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 -1.5786 0.2427 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 -2.3094 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 -1.5157 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5661 4.9901 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 4.7409 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2824 4.1093 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7087 2.8344 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 0.6129 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 2.9324 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 -1.3923 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 0.9576 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 -2.4042 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 -3.3188 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 -1.8202 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 -1.1024 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -0.9084 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 -2.5315 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 7 9 1 0 9 10 1 0 9 11 1 0 3 4 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 5 1 0 3 5 2 0 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 4 16 1 0 5 17 1 0 6 18 1 0 8 19 1 0 10 20 1 0 10 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 11 25 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 > 5369-34-6 > 1,4-Benzenediamine, N1,N4,N4-trimethyl- 1,4-Benzenediamine, N,N,N'-trimethyl- p-Phenylenediamine, N,N,N'-trimethyl- 4-(Dimethylamino)-N-methylaniline > B3LYP/6-31G* > 0.7290 debye > -460.872420792 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.4509 3.5923 76.4327 1.5153 116.3817 1.1470 157.9995 1.1519 189.0987 0.1884 210.8755 0.7484 260.9541 9.0276 265.8897 2.7671 298.0054 4.5544 344.9136 0.8093 402.4618 36.9078 414.0391 15.7377 427.0757 1.6788 478.9221 49.4741 491.5131 19.9790 551.4092 22.7172 584.1321 74.5941 655.5979 0.1833 714.1531 4.2893 730.0413 2.5359 810.3011 2.2511 830.0107 24.8113 837.9475 28.7385 917.4680 0.1453 936.2675 0.0377 970.6526 44.1569 1025.0763 0.5061 1084.5284 11.8620 1089.1964 13.3559 1130.4020 7.9580 1145.1376 12.4331 1160.3021 19.9568 1179.0845 62.8373 1190.6048 11.7737 1197.0275 10.0833 1226.6439 9.6904 1242.6119 32.4562 1303.0585 79.6987 1350.3302 58.7878 1358.2571 52.5804 1381.8388 13.1200 1454.5656 7.8688 1470.2673 2.6159 1488.9768 9.0220 1499.2632 7.0473 1511.2334 13.5212 1512.6306 12.4779 1524.1902 40.6146 1525.5728 2.4384 1533.3749 9.3248 1546.0784 0.7750 1553.1522 29.0947 1574.4507 287.5794 1631.5667 2.0988 1685.3640 10.3388 2944.9778 67.3693 2961.6274 142.9449 2983.6591 90.2472 3076.9397 43.6631 3080.4014 22.8917 3084.4928 70.4667 3129.2448 27.3985 3132.8932 26.9374 3153.8304 24.7869 3165.6748 19.4157 3198.8999 24.5385 3202.3709 14.3046 3219.3815 14.3491 3580.2557 7.1974 > 3.10169 GHz 0.55790 GHz 0.48858 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$