NIST 07021513093D 1 1.00000 -1351.34992 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 43 43 0 0 0 0 0 0 0 0999 V2000 -5.8826 -2.0735 -2.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 -2.0081 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8672 -2.9234 -1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 -2.7981 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7524 -1.1253 -1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5507 -3.3995 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0493 -3.1447 -2.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -0.7293 -2.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 -1.7538 -2.2916 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 -2.8306 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7653 -3.9729 -4.3527 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2868 -5.0181 -4.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 -4.3595 -4.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8376 -5.1395 -4.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -4.8343 -4.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6896 -5.8848 -4.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 -3.5131 -4.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -5.8427 -4.6972 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 -2.9661 -5.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 -6.8451 -5.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -4.8478 -4.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7564 -2.9338 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0887 -0.2493 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3832 -0.7603 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1475 -4.0810 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7728 -3.7383 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5263 -2.1963 -2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 -1.1885 -3.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.0393 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -0.2360 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -3.3011 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 -3.5920 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 -2.4587 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1935 -5.1950 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4727 -5.9828 -4.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0891 -4.2624 -5.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 -3.3528 -4.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9877 -6.1229 -4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 -6.8738 -5.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -2.8724 -4.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 -3.6172 -6.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -1.9800 -5.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 -2.8933 -5.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 3 2 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 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. > 2015-07-02 > 66357-35-5 > B3LYP/6-31G* > 8.1540 debye > -1351.34992133 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.4186 1.3125 30.1205 1.8654 52.3016 0.9724 55.6412 0.7428 73.4749 5.7787 82.6420 0.7077 86.6512 0.1510 102.2714 2.1833 107.8983 0.9727 111.7570 1.5949 125.7354 0.6000 145.6764 6.6085 160.5890 0.8219 182.3130 0.6308 216.0148 2.5296 225.2483 5.8726 246.5492 2.8134 254.2316 5.4976 263.2179 3.5249 278.0625 0.4270 285.4425 0.8706 293.7425 1.4259 321.9151 1.0872 341.6694 2.1742 346.3727 1.2430 369.3015 1.8369 396.3071 0.0873 405.5829 10.8557 428.4305 22.1522 470.2477 1.6651 477.4778 7.4992 507.2615 73.2336 607.5310 3.0546 642.7650 0.9426 660.9144 48.7398 682.0629 47.5203 692.6809 4.0363 706.1084 16.0916 727.4508 45.7804 734.7709 40.3804 746.1657 5.6856 767.7991 21.2621 775.7261 36.3612 783.9104 1.4454 810.9482 20.8358 812.6014 38.3682 847.9701 20.3464 869.1841 5.2270 887.7369 1.3632 935.3393 16.6553 961.3273 11.7826 991.5080 2.8740 1010.7724 12.6385 1031.1470 6.3132 1033.4996 47.9709 1045.3488 4.4235 1051.9213 36.2725 1060.8031 2.5237 1063.8607 9.2349 1112.0743 12.6934 1136.0062 5.5519 1153.8761 6.5104 1170.1488 23.0384 1176.7514 7.2004 1184.3422 7.2493 1188.3006 27.3285 1211.2043 14.2264 1224.9692 29.5397 1237.2354 3.9827 1253.4945 2.1192 1269.5043 178.5621 1282.3799 7.4259 1291.7838 17.3672 1292.6900 23.0319 1305.5200 28.6992 1329.7838 18.7244 1337.4915 29.2789 1382.3732 377.0225 1401.5792 54.6164 1410.4002 17.0728 1431.7232 5.6134 1444.2466 266.0053 1465.8150 5.9734 1468.9697 0.2347 1492.6107 31.2614 1495.3269 10.8240 1496.2557 4.0387 1501.3679 6.2939 1503.8732 23.8539 1508.2177 3.9638 1517.9387 7.0535 1528.3136 3.5836 1532.2930 59.1960 1537.9941 21.7301 1542.9146 17.6584 1547.5025 3.8803 1562.2260 155.8518 1590.4720 10.6952 1636.4211 180.5362 1656.2948 454.1670 1658.1468 0.3184 2959.5760 21.0220 2963.6319 28.4021 2972.5273 178.3603 3032.8623 28.0967 3059.7703 38.6279 3069.3079 15.7804 3077.2026 14.3615 3086.2720 3.4464 3090.4034 35.0913 3109.1843 7.7153 3119.4535 2.4662 3130.8861 12.6076 3131.0066 5.1659 3140.3714 28.9240 3141.9228 5.6514 3147.6099 8.5961 3153.2183 10.4638 3262.5428 4.5510 3264.5734 2.7799 3275.2857 0.5703 3399.8375 430.4597 3602.0269 20.3385 > 0.38235 GHz 0.17922 GHz 0.14124 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$