NIST 07011510093D 1 1.00000 -468.13407 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 4.8686 2.1398 2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 2.1612 1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 3.4916 1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 3.4962 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 4.8241 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 2.2594 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1870 2.1730 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8499 0.9383 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2179 0.8519 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9504 2.0050 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 3.2422 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9361 3.3223 1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 2.9500 2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 1.2046 2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 1.3524 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 1.9244 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 4.3044 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 3.7258 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 2.6809 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 3.2694 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 5.6541 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 5.0598 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 4.7954 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3879 1.4617 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2088 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2872 0.0353 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7127 -0.1158 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0165 1.9406 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8662 4.1471 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4409 4.2913 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 8 26 1 0 0 0 0 9 8 1 0 0 0 0 9 27 1 0 0 0 0 10 9 2 0 0 0 0 10 28 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 12 30 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. > 2015-07-01 > 1077-16-3 > B3LYP/6-31G* > 0.3850 debye > -468.134070078 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.5380 0.0085 35.7356 0.0018 62.8870 0.0127 72.1236 0.0052 106.6280 0.1698 131.8630 0.0135 197.7128 0.0545 239.8708 0.0128 255.5933 0.0937 284.6610 0.5716 339.6301 0.0642 400.5752 0.0766 417.4173 0.0010 448.9499 0.0504 510.9713 5.6636 606.8665 3.2851 637.1699 0.0129 716.1082 22.7713 736.7438 5.1107 760.3567 0.7321 764.0906 23.9723 799.7289 1.3861 836.4337 0.5221 860.1837 0.0042 897.8122 0.8379 902.3268 0.8063 924.1468 0.6369 944.7477 3.0559 963.8969 0.0139 991.8567 0.0250 1005.0108 0.7443 1018.2895 0.2693 1040.2267 2.3337 1059.0728 1.8580 1063.3141 1.8916 1083.3088 0.6810 1097.3762 2.0774 1138.0054 1.1488 1145.8619 1.0875 1191.8073 0.0736 1213.4213 0.0596 1216.9288 3.8229 1233.9277 0.8941 1261.8917 0.8262 1300.0657 3.2044 1317.7155 1.4436 1332.7688 1.9314 1346.3753 0.8577 1356.2766 1.3793 1362.0061 0.2208 1372.0773 0.9427 1395.3837 0.3316 1404.7834 4.1682 1425.6791 8.1129 1440.1600 1.4611 1501.7359 4.9510 1510.9073 1.2752 1514.3217 0.1240 1518.0173 0.6308 1529.4224 5.9780 1529.9112 1.3714 1530.8057 1.0889 1542.2295 3.2357 1547.1130 11.7641 1643.8757 1.0048 1665.6622 7.3112 3013.2226 0.1421 3018.1709 10.9108 3027.6154 8.9139 3028.2811 65.8295 3038.2085 45.0556 3040.2343 15.1161 3042.0639 24.1991 3052.3346 8.1975 3060.9267 8.0686 3074.1598 83.5072 3087.1403 50.8315 3106.2377 68.9693 3111.0025 46.8621 3170.4355 12.0900 3171.7166 6.5649 3185.2222 7.1526 3194.0422 45.0919 3206.9184 24.8554 > 2.92668 GHz 0.29260 GHz 0.27647 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$