1,4-Benzenediamine, 2-[(3,4-dimethylphenyl)sulfonyl]-N4,N4-diethyl- NIST 07181323493D 1 1.00000 -1358.45639 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 47 48 0 0 0 0 0 0 0 0999 V2000 6.8914 1.8581 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5678 2.1954 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 1.2905 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 0.0178 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 -0.3382 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2706 0.5799 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 1.6843 -1.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 2.8966 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 0.6350 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6174 0.2615 -0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 -2.0279 0.3699 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8527 -2.9549 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7662 -2.0294 1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 -2.5584 0.9412 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8895 -3.8555 -1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1092 -4.6054 -2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3181 -4.4334 -3.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2676 -3.5212 -2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0539 -2.7795 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5941 -5.2226 -4.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 -0.2004 -2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4642 2.7267 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 -5.5845 -3.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 2.5921 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3394 3.1835 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 -0.7272 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 3.6840 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 3.2381 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 -0.0237 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 1.1429 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 -0.4502 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2218 1.0686 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 -3.9778 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1986 -3.3937 -3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7995 -2.0765 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8330 -5.0374 -5.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5684 -4.9627 -5.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5896 -6.3031 -4.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 -0.9445 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 0.4434 -3.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 -0.7332 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 3.6787 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 1.9906 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 2.3946 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 -5.5880 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7067 -5.3400 -4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 -6.6086 -3.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 7 8 1 0 7 9 1 0 11 12 1 0 11 13 2 0 11 14 2 0 17 20 1 0 5 11 1 0 9 21 1 0 8 22 1 0 6 10 1 0 16 23 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 12 19 2 0 1 24 1 0 2 25 1 0 4 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 10 31 1 0 10 32 1 0 15 33 1 0 18 34 1 0 19 35 1 0 20 36 1 0 20 37 1 0 20 38 1 0 21 39 1 0 21 40 1 0 21 41 1 0 22 42 1 0 22 43 1 0 22 44 1 0 23 45 1 0 23 46 1 0 23 47 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. > 2013-07-18 > 19789-55-0 > 1,4-Benzenediamine, 2-[(3,4-dimethylphenyl)sulfonyl]-N4,N4-diethyl- p-Phenylenediamine, N4,N4-diethyl-2-(3,4-xylylsulfonyl)- > B3LYP/6-31G* > 4.4499 debye > -1358.45639400 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.5384 0.2003 22.0131 0.8640 24.7250 0.6738 49.4796 1.0067 71.8458 0.7069 90.6276 1.4467 105.5354 0.8948 113.4244 0.6153 138.4746 0.0624 144.9698 0.1607 149.6786 1.0681 161.9551 0.0949 168.9028 0.8165 191.3823 1.3710 207.5474 0.0992 224.5147 0.1261 233.8125 2.3938 258.4125 3.5360 275.8893 0.4623 289.3068 1.5265 299.9229 0.5369 306.4188 0.5893 315.3162 0.8172 325.6080 3.5129 347.6389 5.4474 365.1001 2.1395 390.7259 1.2898 425.6596 10.5130 430.6434 31.8018 444.2203 7.8948 452.4990 2.6813 474.5079 5.5765 495.2332 6.7874 505.4085 14.0434 517.1148 16.5346 528.3728 18.3589 545.2792 9.7786 563.0963 57.9655 605.6408 127.2658 622.7376 13.9066 661.5835 31.2614 682.3048 157.7639 697.5392 91.2762 716.7886 15.9264 722.9659 39.3906 759.4882 0.0678 765.6356 144.5163 793.6120 7.4774 815.0988 3.8598 832.1403 18.3068 835.2274 35.2890 861.3543 3.9249 895.7391 17.0021 906.3569 6.0781 922.3619 3.1561 931.0436 9.8147 942.2586 3.8479 951.9363 0.4305 963.8093 0.4562 1021.9630 7.0388 1027.2620 3.8495 1035.7886 6.1826 1054.9902 34.9951 1060.7212 7.0428 1085.4553 0.1575 1093.3851 90.5368 1096.2132 29.1346 1117.8952 15.3979 1122.8018 20.7823 1126.0677 83.6069 1126.8796 41.5652 1170.7666 7.4701 1190.5012 32.2422 1201.9961 17.3495 1214.1504 8.2477 1220.6451 52.2407 1256.0727 6.2130 1275.2350 45.8669 1288.1857 118.5457 1299.6796 49.4947 1319.1423 4.4522 1332.9983 9.1299 1348.6159 13.8373 1352.9026 0.3349 1371.4844 8.7273 1383.7769 82.5025 1406.1817 31.6510 1425.6836 0.0668 1435.2415 13.0827 1437.1215 1.6870 1444.3579 3.3740 1444.8007 17.0704 1450.8915 0.2904 1465.5894 36.6754 1507.4565 0.0966 1515.1735 3.1499 1518.4893 8.1522 1518.8032 13.1115 1521.6823 3.6665 1522.3266 14.9008 1523.4435 5.8457 1532.0130 3.8255 1535.6960 3.7842 1537.0805 15.5463 1545.5099 189.0393 1553.4270 43.0667 1606.2256 3.2844 1623.3356 0.9248 1655.8348 4.9241 1667.0350 28.1091 1689.4987 87.9115 2975.7719 45.3220 3040.1677 11.3406 3040.9546 46.4742 3051.2896 23.1264 3056.6070 39.0860 3058.1727 21.3373 3081.2184 31.5453 3087.5743 33.6056 3089.4664 1.2964 3103.3443 5.4016 3118.8798 41.3188 3125.4797 25.2576 3131.0668 38.9498 3131.2473 30.3663 3133.2986 8.0830 3137.9501 40.1686 3174.6152 17.6242 3186.9978 17.6208 3207.6587 17.7773 3220.0067 1.8283 3227.8792 4.7222 3243.2573 4.2706 3513.1929 71.0735 3630.1892 37.0771 > 0.36272 GHz 0.14878 GHz 0.12833 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$