Phosphorothioic acid, O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] ester NIST 11121313213D 1 1.00000 -1593.00857 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 32 0 0 0 0 0 0 0 0999 V2000 -0.8744 -0.3619 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 -0.6710 -0.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 0.0207 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -0.3321 -2.2284 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 0.3477 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 0.0616 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -0.7142 -3.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 -0.0021 -2.9058 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 0.3244 -2.2646 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4196 0.7160 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 0.4266 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -2.5621 -3.3447 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4513 0.7531 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -2.9187 -3.5164 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -2.0030 -4.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -2.0845 -2.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -4.3683 -3.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 -1.9614 -5.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 -2.6160 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 -0.1958 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 -0.2238 -4.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 -0.4174 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2872 0.9628 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 0.4604 3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3668 1.0361 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 -1.4070 -6.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 -1.4452 -4.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -2.9740 -5.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -2.3826 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 -3.6939 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -2.1092 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 4 7 1 0 7 12 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 17 2 0 15 18 1 0 16 19 1 0 4 8 1 0 8 9 2 0 9 5 1 0 5 10 2 0 10 13 1 0 13 11 2 0 11 6 1 0 6 3 2 0 5 3 1 0 3 1 1 0 4 1 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 13 25 1 0 18 26 1 0 18 27 1 0 18 28 1 0 19 29 1 0 19 30 1 0 19 31 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 > 961-22-8 > Phosphorothioic acid, O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] ester Phosphorothioic acid, O,O-dimethyl ester, S-ester with 3-(mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one 1,2,3-Benzotriazine, phosphorothioic acid deriv. Azinphosmethyl oxon > B3LYP/6-31G* > 5.3431 debye > -1593.00857270 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.5033 0.9915 28.2215 0.8507 41.1653 0.2858 54.9097 0.0926 73.3348 4.3719 104.0271 3.6429 109.9299 2.3413 115.1749 1.1999 122.1656 1.5420 137.6724 6.6854 145.8715 0.4273 174.6599 5.2160 201.5023 4.2311 228.8030 2.5085 253.8490 4.6313 278.6654 5.2758 299.5745 16.9484 322.5338 7.2016 353.0965 4.0938 393.4060 20.2356 400.3549 13.1432 439.3140 0.3216 467.2546 7.2353 469.7482 2.5805 496.0418 1.4866 503.4652 4.9836 556.1562 9.5206 591.2607 212.2008 593.9693 9.6030 631.7579 4.3711 686.3561 13.8574 714.8605 3.3199 719.1451 41.9538 764.9206 134.7295 793.0314 38.8484 794.4166 44.9018 800.7578 20.9200 814.2972 107.8334 880.2701 7.5797 907.5427 2.1949 909.9911 76.9509 984.5759 1.3078 997.5929 10.9719 1012.0165 0.0079 1050.1831 456.4132 1053.7367 2.8547 1067.7434 253.0952 1072.8730 42.4970 1136.2011 1.8211 1181.7629 1.0024 1185.9674 3.1361 1197.2011 0.3576 1205.2085 12.3206 1211.7691 10.2399 1218.2857 18.4340 1250.2421 4.0181 1283.5589 164.8771 1302.7796 41.9319 1324.1446 76.8330 1331.6947 57.6096 1354.2677 16.4590 1386.8512 30.8514 1472.2897 12.5415 1492.3451 3.1834 1497.0975 0.8817 1506.0899 12.9639 1508.2408 16.1922 1520.5890 5.4559 1524.4448 1.1109 1531.8213 8.4839 1536.2619 7.3251 1561.7425 36.5705 1627.9455 8.1113 1663.3878 13.9328 1773.3621 322.3366 3069.5946 45.1696 3077.3520 34.9031 3141.4376 2.4984 3149.6287 16.5094 3167.2477 8.8287 3173.8692 15.5618 3175.1182 6.8880 3199.4177 3.4756 3212.7479 11.6582 3215.1714 2.4387 3227.4653 4.5206 3231.8170 6.5676 > 0.85391 GHz 0.15184 GHz 0.13895 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$