NIST 08051405243D 1 1.00000 0.06244 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 35 0 0 0 0 0 0 0 0999 V2000 1.5197 -3.0705 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 -4.2497 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 -3.1090 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -1.8932 0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -4.3432 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -5.5297 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 -5.4770 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 5.2889 -2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 5.4006 -2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 4.0855 -1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 2.9660 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 3.0951 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 1.6853 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 4.2971 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 1.6638 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 0.4503 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 0.4655 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 -0.7479 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 -0.7575 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -4.1866 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 -2.1861 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 -4.3744 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -6.4866 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 -6.3940 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 6.1384 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 6.3381 -2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 4.0024 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 2.2522 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 4.3742 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 2.5999 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 0.4326 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 0.4517 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 -1.6990 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 7 2 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 5 3 1 0 0 0 0 5 22 1 0 0 0 0 6 5 2 0 0 0 0 6 23 1 0 0 0 0 7 6 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 25 1 0 0 0 0 9 14 2 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 12 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 19 16 1 0 0 0 0 19 33 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. > 2014-08-05 > 3933-94-6 > PM6 > 1.2552 debye > 0.624434452264E-01 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.3194 0.9276 29.4887 0.2736 37.8520 0.2651 54.4913 0.8407 75.2509 0.3882 102.6838 0.1091 187.1604 3.8170 193.2375 0.4415 225.9842 0.1055 271.2591 0.6981 343.5928 5.7678 350.9965 0.0167 355.8846 0.9990 357.2446 0.7838 363.8172 0.0720 386.4194 0.5122 451.1456 8.3463 489.1642 2.8604 523.7781 8.3135 556.9801 0.8290 579.9961 5.6205 594.1083 0.0856 594.9233 0.1017 604.4533 1.8089 624.7952 3.6103 648.4624 15.6353 677.5911 2.7159 723.0928 2.3592 798.6898 118.8853 801.4936 97.0626 817.0752 22.7225 871.4288 19.0212 876.5639 57.0195 880.4983 4.3105 881.1044 9.2920 882.9624 0.7753 923.0587 16.8258 936.0278 3.3091 962.9350 5.3009 968.1731 0.6437 971.4595 20.1519 971.9122 6.3885 973.5224 0.0426 984.9985 10.3067 987.0895 0.7799 1018.8912 35.4301 1047.9350 122.6737 1068.1255 0.5816 1077.2935 11.7638 1081.3141 6.2594 1118.2712 14.7431 1124.1745 0.5382 1152.5828 12.9588 1155.9514 7.0431 1156.5001 39.6156 1196.2776 1.5287 1199.5450 11.5623 1212.2365 1.4981 1217.0857 17.6107 1236.2690 0.7508 1239.0968 16.6890 1264.9186 103.1086 1279.2722 1.7799 1283.9325 145.2991 1293.2756 232.9812 1295.3911 0.2228 1381.8355 129.5218 1461.4039 5.5973 1479.1817 231.4290 1482.9485 210.6922 1490.4151 47.8473 1500.9660 29.3333 1552.0858 13.8780 1634.0644 126.6708 1635.2959 16.4324 1638.8707 37.9990 1645.2176 32.7835 1648.9291 3.3813 1652.7983 23.4847 2745.6628 105.4873 2746.1429 11.2535 2746.8960 45.6636 2747.6595 1.7779 2749.5377 34.6767 2752.0980 0.4868 2756.6200 140.3158 2757.6544 122.4159 2758.6145 331.3108 2759.0695 195.1976 2760.8729 321.6700 2764.1637 86.9858 2768.8038 114.5135 2770.1676 25.5127 > 1.43822 GHz 0.14162 GHz 0.13337 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$