NIST 08041420293D 1 1.00000 -756.04957 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 36 0 0 0 0 0 0 0 0999 V2000 -1.2234 1.6393 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 0.2313 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 -0.4041 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 2.3846 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 0.3353 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -0.2930 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 2.4972 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 1.7600 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 0.4329 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 -0.2298 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2704 0.4111 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 1.7287 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 2.5155 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 1.8583 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 3.8623 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8364 2.6786 1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2573 3.9234 1.2454 B 0 0 0 0 0 0 0 0 0 0 0 0 6.8804 5.2574 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1892 2.1300 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -0.3469 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 -1.4856 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 3.4660 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -1.3769 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 3.5758 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9880 -1.2930 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 -0.1937 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 -0.2687 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1088 0.5964 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 1.5291 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 2.4921 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5829 6.1218 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 5.4456 2.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9738 5.2046 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 2 1 1 0 3 2 2 0 5 3 1 0 4 8 1 0 5 8 1 0 6 5 2 0 9 6 1 0 7 14 1 0 8 7 2 0 9 14 2 0 10 9 1 0 11 10 1 0 12 11 1 0 12 13 1 0 14 13 1 0 13 15 1 0 12 16 1 0 15 17 1 0 17 16 1 0 17 18 1 0 1 19 1 0 2 20 1 0 3 21 1 0 4 22 1 0 6 23 1 0 7 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 12 29 1 0 13 30 1 0 18 31 1 0 18 32 1 0 18 33 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 > R109732 > B3LYP/6-31G* > 1.6878 debye > -756.049569647 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.5771 0.1543 53.1999 0.1497 58.6834 0.0797 98.7210 0.3288 123.5932 0.1866 155.7324 0.8792 164.8221 0.9573 228.1118 0.3837 256.6147 0.3655 268.0254 0.3521 314.2851 1.0751 365.1373 0.5344 385.4335 1.3251 420.1270 1.5818 422.7333 1.1431 472.3953 1.4999 494.8357 6.8591 514.4572 0.7606 533.4375 7.9764 559.3008 0.9545 581.8145 2.8193 610.4403 8.5791 627.6279 3.4738 656.7408 1.1841 676.0068 3.8147 758.4812 8.9167 766.7774 30.8676 778.9995 2.3594 786.3355 2.4363 814.9837 1.8680 837.5916 0.6846 857.2727 6.1999 868.3581 0.0796 877.2354 1.4567 899.6395 19.1368 918.4183 2.9969 927.2951 14.6758 930.2640 14.3790 951.7629 8.0340 956.9976 5.3615 981.3179 8.1422 988.8217 0.0036 1037.5506 5.8611 1051.7216 1.7828 1075.1359 72.3523 1098.2361 68.0485 1137.7811 18.1105 1159.2610 27.3912 1182.8976 6.2918 1186.7507 0.5370 1200.9602 17.2448 1216.1580 10.6035 1244.5918 82.7182 1256.9464 6.2496 1267.2873 51.5336 1282.2621 2.3726 1290.9292 270.2964 1295.5830 5.9251 1310.2814 16.8047 1329.7247 55.0465 1357.5675 18.1901 1378.3704 1.5209 1399.7938 243.5169 1409.9340 9.9492 1412.5466 1.9290 1424.0936 52.2925 1434.3224 0.6887 1443.0437 9.6474 1495.6620 2.7906 1501.6959 1.7759 1503.6433 3.8749 1504.9903 4.1793 1512.2678 2.4125 1537.8838 3.8990 1550.7098 9.6525 1626.0088 0.1649 1667.5512 4.3594 1695.3177 0.9933 2972.3643 29.1245 3023.9987 39.5714 3030.6813 14.5466 3045.8190 2.9912 3070.9362 39.2799 3094.8562 10.6649 3106.9959 12.8450 3118.2721 33.9940 3137.2603 13.9184 3169.1401 12.4483 3177.0826 8.1637 3181.9542 0.6276 3195.0862 29.3580 3200.3744 7.9068 3208.3666 34.9117 > 0.96682 GHz 0.24699 GHz 0.20251 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$