NIST 07091500163D 1 1.00000 -1335.11642 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 0 0 0 0 0 0999 V2000 -0.0540 0.6744 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.6783 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4718 -1.1422 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 0.0604 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 1.6248 -0.4985 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 1.1383 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4313 -0.0643 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 -1.6287 -0.4881 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 2.2929 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 -2.2968 -0.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -0.0037 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 -0.0053 -1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 0.0015 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -0.0002 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 -0.0816 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0262 -0.8142 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 0.9552 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 -0.0842 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 0.9535 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0336 -0.8160 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 0.0804 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0593 0.8121 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 -0.9574 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 0.0777 -2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 -0.9591 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 0.8104 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 11 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 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. > 2015-07-09 > 62738-30-1 > B3LYP/6-31G* > 0.0003 debye > -1335.11641736 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.5664 2.6412 51.4734 0.0000 85.9168 2.4808 170.3327 3.7266 182.1746 4.2857 214.1071 0.0000 249.8896 0.0414 250.2376 0.0006 251.7759 0.0000 261.1467 0.6773 270.7788 0.0005 275.0150 9.1300 297.3348 3.2798 305.2783 0.0000 314.4169 0.0000 335.6366 2.8662 341.7408 3.5213 360.2088 0.0000 434.1640 0.0000 449.4765 7.5170 473.6459 0.0000 495.1480 0.0000 519.8288 0.0000 525.1168 17.9427 689.6213 4.8655 727.1473 0.0000 766.9632 3.8756 778.2146 0.0000 833.4359 66.9002 854.3682 0.0001 873.9581 9.9499 960.9880 0.0000 968.0668 0.0161 968.4190 5.4030 968.6030 83.4667 1040.1344 0.0001 1042.2450 0.3582 1123.9800 60.6596 1164.1892 0.1864 1165.6338 0.0001 1168.0895 0.0001 1187.1524 112.3009 1225.0091 0.0000 1244.9934 6.0063 1344.4635 0.0000 1422.2220 0.0845 1422.3648 9.3063 1441.9873 8.2250 1442.3961 0.0085 1510.9066 0.0056 1510.9923 7.9475 1511.7827 2.8302 1512.0524 0.0034 1527.6530 15.4776 1527.8607 0.0032 1533.2127 0.0135 1533.3644 16.7558 1578.3360 0.0000 1775.0134 513.4328 1783.7341 0.0000 3057.5673 8.6351 3057.6572 18.2069 3060.8588 38.8806 3061.0995 1.0323 3131.8094 0.3091 3132.0164 0.3868 3136.3117 15.1389 3136.5336 9.2348 3139.4563 2.2022 3139.5566 19.6071 3140.7902 24.8079 3141.0392 13.0066 > 1.02074 GHz 0.41437 GHz 0.33801 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$