NIST 08041413203D 1 1.00000 -1959.28502 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 35 0 0 0 0 0 0 0 0999 V2000 6.2953 3.1830 -1.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 4.7677 -1.6484 P 0 0 0 0 0 0 0 0 0 0 0 0 7.5871 5.1506 -2.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1573 5.3720 -2.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8592 5.2328 0.1914 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 2.3082 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9821 4.8608 -2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 6.7802 -2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 1.1920 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.5087 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3639 0.2487 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 1.5697 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 0.4419 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 -0.7490 1.0079 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 -1.4199 -0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 -0.0256 1.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -1.7471 1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 -2.3393 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -1.9571 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5115 5.3045 -3.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3283 5.3035 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1432 3.7788 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 6.9209 -2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 7.0773 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6271 7.3659 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2053 1.0735 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 3.3857 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 -0.6252 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 1.7066 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 -1.8589 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 -3.2802 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 -2.5570 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 -1.2284 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -2.1200 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 -2.9101 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 4 1 0 2 5 2 0 3 7 1 0 4 8 1 0 13 14 1 0 14 15 1 0 14 16 2 0 14 17 2 0 15 18 1 0 15 19 1 0 6 9 1 0 9 11 2 0 11 13 1 0 13 12 2 0 12 10 1 0 6 10 2 0 7 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 8 25 1 0 9 26 1 0 10 27 1 0 11 28 1 0 12 29 1 0 18 30 1 0 18 31 1 0 18 32 1 0 19 33 1 0 19 34 1 0 19 35 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. > 2014-08-04 > 52-85-7 > B3LYP/6-31G* > 6.0508 debye > -1959.28501819 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.3083 0.5102 29.1222 0.7137 33.8871 0.3457 46.1216 0.1377 58.5954 3.4176 64.7778 1.2512 71.2045 1.9129 87.9001 4.8734 112.8745 0.1905 126.7793 0.8765 147.4876 1.6938 155.9793 5.1681 176.9218 1.1529 193.4194 2.0387 207.5668 1.2711 221.9331 1.4952 225.2769 1.3191 250.6951 2.2370 268.3984 6.3570 293.3866 14.5870 320.2609 4.5489 339.2446 14.8973 354.7086 1.4037 363.2519 5.7154 379.0175 10.3763 404.3157 0.4810 423.9642 0.3680 435.3373 23.0552 467.1545 13.2362 486.5577 7.1507 496.9725 6.1991 530.8517 18.5011 563.1155 52.1677 591.7590 39.0584 642.8159 6.6292 648.2805 11.7632 689.9591 304.8205 726.2104 73.9609 794.9519 12.3325 823.0865 87.3632 834.8845 215.0840 840.7602 8.4429 860.3742 95.5375 926.0480 473.4249 938.5341 113.4737 968.7326 8.7817 977.7549 0.3484 1035.2827 21.2740 1067.1930 394.1001 1074.8898 17.1642 1087.5144 80.8296 1090.5107 253.2773 1131.4397 21.5501 1134.3987 15.5447 1140.7645 141.2084 1182.5256 5.3767 1185.5819 0.3565 1186.1210 0.6646 1199.5534 39.6089 1207.6471 20.1419 1207.7238 16.0132 1218.5783 48.8186 1251.7569 262.9676 1281.1959 15.2599 1311.7008 154.0361 1331.6890 2.8036 1355.5650 1.0981 1448.2510 10.2715 1460.9042 0.3381 1488.3639 0.8559 1493.7932 2.3871 1494.9449 0.9515 1514.4628 8.6921 1519.6530 5.3264 1520.4226 6.4247 1525.2919 11.1791 1528.1515 8.9202 1528.3941 18.5161 1529.1806 8.1681 1537.6284 92.2492 1543.4164 7.2183 1638.3080 9.5765 1649.0334 89.7056 3023.1574 60.5065 3036.4919 50.2456 3067.5751 38.6746 3070.1458 35.2617 3108.6520 22.8626 3113.4793 18.9694 3147.0652 16.7190 3148.0057 17.1498 3151.1748 13.9113 3175.4816 17.0419 3176.9070 13.2784 3184.3279 2.1109 3223.5160 2.3072 3226.4410 0.0185 3237.1009 2.5529 3241.9798 0.6553 > 0.72590 GHz 0.11677 GHz 0.11426 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$