Carbamic acid, phenyl-, decyl ester NIST 07101302273D 1 1.00000 -869.31578 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 47 47 0 0 0 0 0 0 0 0999 V2000 2.3131 -0.2916 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -0.1928 0.9340 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 -0.5688 1.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -0.0589 -0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1666 0.7461 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1953 0.4953 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9457 0.6838 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 0.3774 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 0.1901 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7915 0.1278 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 -0.1112 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 1.2205 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 1.2153 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0905 5.3033 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6140 5.2797 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7665 6.6558 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9266 3.9307 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 3.9110 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 2.5661 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 2.5541 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 -0.3706 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 0.9853 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1337 0.5374 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 0.8749 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 0.3330 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 -0.0018 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -0.3564 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 -0.9225 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 1.4335 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 2.0162 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 0.9712 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 0.4152 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1708 5.0429 -2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6329 4.5179 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5343 5.5390 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 6.0680 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8185 6.6402 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7335 6.9276 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2677 7.4561 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0054 3.6727 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4689 3.1422 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 4.1646 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 4.7034 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8331 2.3130 -2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 1.7724 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 2.7986 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 3.3532 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 10 1 0 4 11 1 0 11 12 1 0 12 13 1 0 13 20 1 0 14 15 1 0 14 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 5 6 1 0 6 9 2 0 9 10 1 0 10 8 2 0 8 7 1 0 5 7 2 0 2 21 1 0 5 22 1 0 6 23 1 0 7 24 1 0 8 25 1 0 9 26 1 0 11 27 1 0 11 28 1 0 12 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 14 33 1 0 14 34 1 0 15 35 1 0 15 36 1 0 16 37 1 0 16 38 1 0 16 39 1 0 17 40 1 0 17 41 1 0 18 42 1 0 18 43 1 0 19 44 1 0 19 45 1 0 20 46 1 0 20 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. > 2013-07-10 > 7504-86-1 > Carbamic acid, phenyl-, decyl ester Decyl alcohol, carbanilate Nsc 404804 > B3LYP/6-31G* > 1.3977 debye > -869.315781772 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.0692 0.1595 15.6645 0.0437 25.0413 0.0373 33.4543 0.0595 37.9632 0.1633 59.5389 0.0393 79.7088 0.0136 79.9338 0.0941 93.5014 0.4117 112.4029 0.2050 126.4994 0.1935 129.4983 0.1841 141.2325 0.4820 166.7030 0.0115 169.4684 0.0684 196.0061 0.2535 218.3030 0.5005 246.9329 0.4150 254.4047 0.0033 281.6828 3.6077 312.9946 8.7929 332.7116 2.8243 383.5295 2.9853 405.5680 12.7010 417.2655 0.1311 442.5583 2.8337 497.4807 0.8156 517.5197 5.4764 519.5630 1.5402 596.6112 61.4683 631.1550 0.0411 647.8984 17.5057 703.0538 12.9880 734.0450 4.0526 738.7094 5.0235 741.1265 0.3751 750.7983 49.5103 751.3572 29.6730 768.0086 20.4115 771.9933 0.3721 805.3056 1.0282 830.8392 0.1271 837.5815 0.5522 872.7284 0.3078 898.8833 5.1412 905.1493 1.5979 933.0893 1.4369 951.0366 2.0897 956.4820 0.0196 986.4649 0.3596 993.7505 1.7276 1007.1306 0.8837 1012.5494 0.3999 1015.0158 0.6318 1034.1488 6.5838 1052.2591 17.7225 1062.5793 0.3373 1063.4010 9.5733 1068.5494 1.5407 1075.9377 15.1561 1078.6032 0.4797 1083.7972 144.9619 1102.4645 3.8387 1126.6751 27.2569 1151.7220 5.3775 1193.7809 0.6486 1213.9928 4.6960 1220.0309 6.4582 1233.1280 3.1062 1246.6239 2.4645 1256.6291 61.8466 1267.5863 7.1804 1286.4887 2.4375 1302.4245 4.8000 1325.7136 6.6133 1332.3756 0.4462 1341.9919 2.6453 1348.7114 14.3121 1351.9732 4.8409 1354.9953 144.8076 1357.1384 106.0774 1358.7802 56.2243 1362.0988 6.5357 1366.2691 24.6716 1386.5754 387.9298 1400.9755 115.0047 1421.6457 22.6373 1427.9456 0.8239 1429.6861 1.3817 1441.4993 0.9814 1451.3330 84.4208 1473.6446 0.9317 1513.2080 11.2525 1513.9829 0.5889 1515.2431 13.4950 1517.8088 2.0199 1518.8711 4.5512 1523.3911 0.8370 1529.9765 1.1831 1530.6958 4.9430 1536.7843 1.2090 1542.1421 0.5247 1543.4825 2.3424 1545.6159 5.0465 1553.7888 170.6790 1648.6006 10.0627 1666.7312 75.6651 1812.4444 570.7828 3011.1396 0.4459 3012.3218 0.0226 3014.5707 1.3610 3016.2311 3.5991 3020.1373 0.2323 3026.1478 7.3768 3029.4062 167.7059 3031.5654 12.8150 3034.7382 3.4041 3039.7359 0.2452 3041.5117 42.7590 3045.7446 11.5377 3049.5989 18.0701 3058.4850 5.4198 3068.7885 2.0084 3077.1459 170.3259 3089.1984 31.3497 3098.4973 40.2268 3106.2984 68.8926 3110.7668 45.7446 3148.0406 18.2312 3171.0068 13.4558 3186.9989 0.8329 3196.4485 28.5386 3212.5162 24.9624 3278.6134 1.0559 3616.3880 33.3590 > 0.98535 GHz 0.06118 GHz 0.05969 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$