Urea, N,N,N'-triphenyl- NIST 11121313213D 1 1.00000 -918.40573 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 40 0 0 0 0 0 0 0 0999 V2000 7.3195 3.6719 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 2.8934 -0.8207 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 1.7653 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4621 3.2076 -2.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3505 4.5667 0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 3.5315 1.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 0.8604 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1181 1.5446 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1437 4.4345 -2.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2309 2.2717 -2.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8733 5.5201 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 -0.2427 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 0.4297 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6054 4.7247 -4.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6734 2.5612 -4.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9365 6.3113 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3930 5.7166 2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4393 -0.4680 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3672 3.7894 -4.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5105 7.2808 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9789 6.6944 3.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0346 7.4810 2.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7981 4.5429 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0498 1.0322 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9899 2.2455 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5341 5.1503 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4683 1.3215 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5666 -0.9346 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 0.2713 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3547 5.6785 -4.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 1.8286 -4.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3134 6.1629 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5793 5.1065 2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 -1.3335 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7180 4.0141 -5.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3324 7.8805 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5978 6.8372 4.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4808 8.2371 3.2836 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 1 0 5 11 1 0 3 7 1 0 7 12 2 0 12 18 1 0 18 13 2 0 13 8 1 0 3 8 2 0 4 9 1 0 9 14 2 0 14 19 1 0 19 15 2 0 15 10 1 0 4 10 2 0 11 16 1 0 16 20 2 0 20 22 1 0 22 21 2 0 21 17 1 0 11 17 2 0 5 23 1 0 7 24 1 0 8 25 1 0 9 26 1 0 10 27 1 0 12 28 1 0 13 29 1 0 14 30 1 0 15 31 1 0 16 32 1 0 17 33 1 0 18 34 1 0 19 35 1 0 20 36 1 0 21 37 1 0 22 38 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 > 5663-04-7 > Urea, N,N,N'-triphenyl- Urea, 1,1,3-triphenyl- Urea, triphenyl- N,N,N'-Triphenylurea > B3LYP/6-31G* > 4.1388 debye > -918.405725345 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.1732 0.3413 30.2278 0.4555 34.0287 0.8287 48.3679 1.3993 55.3324 0.2212 68.1640 0.6094 86.5533 2.2457 111.6836 0.9826 173.6378 2.9724 222.2894 2.5730 247.9047 2.1134 249.9568 0.6274 266.4620 3.9401 314.7422 0.1461 361.9623 6.1775 403.5837 4.3270 418.9600 0.0369 419.6841 1.9960 423.0101 0.9677 439.5180 0.1758 514.8820 24.2491 519.8930 7.7993 521.5579 2.6688 531.3190 33.9340 579.1722 45.1138 630.3023 0.1372 631.8343 1.2676 634.8212 0.4495 654.3576 10.3187 689.6060 1.8673 705.5745 15.1290 707.0170 21.9351 714.5662 35.8211 729.6282 26.0103 768.3517 20.8125 769.4225 48.2989 775.3317 21.7178 822.0256 2.1560 843.2245 0.0386 844.3384 0.7372 858.1143 0.4684 873.8258 3.1600 907.2778 5.4099 917.3312 2.1632 930.3233 1.0263 959.6985 0.4900 959.8050 1.2886 961.4614 0.2884 973.0809 0.0927 987.4346 0.0234 994.0113 0.9093 998.3335 0.0502 1014.1630 0.7495 1018.8973 1.0227 1019.3232 0.7234 1043.7955 0.3652 1058.0195 4.3870 1060.1693 5.9047 1069.6427 0.1067 1109.3375 5.5330 1118.2870 4.3555 1123.1570 8.0691 1192.3490 1.4691 1192.6744 0.2501 1193.3362 0.1210 1206.4943 0.2487 1211.9569 11.9190 1214.5809 11.3180 1222.2816 47.5714 1262.3027 612.7824 1292.2090 18.9842 1314.8469 107.2871 1340.9184 62.6500 1352.7070 19.0400 1355.7431 178.7622 1362.8658 12.3212 1369.8253 10.6810 1371.2283 0.0305 1487.6724 154.6858 1496.1403 10.6207 1503.6564 3.2508 1540.4824 58.6501 1544.3869 181.9303 1548.9124 30.4607 1581.9975 571.5924 1636.8799 10.2538 1645.0724 3.9065 1652.2901 88.0770 1653.9072 30.3928 1661.4844 4.7422 1665.1133 62.3711 1781.3233 290.9369 3166.3767 16.3940 3184.3663 1.4149 3185.6101 0.3696 3189.2411 1.0767 3193.5931 14.8105 3194.7114 30.4225 3197.3904 7.4917 3206.9705 40.3596 3207.9180 19.2273 3210.4908 30.1136 3214.4499 12.7781 3215.1534 11.9245 3219.1488 5.8419 3240.1195 3.4316 3276.1229 4.2406 3610.1417 33.3526 > 0.41614 GHz 0.18912 GHz 0.13827 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$