NIST 06221423393D 1 1.00000 -535.59088 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 68.9788 29.8480 0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 67.6230 29.4303 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 69.9271 28.9103 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 67.3651 28.6396 1.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 66.7509 30.6661 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 71.3094 29.4855 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 69.6663 27.7883 -0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 66.4773 27.6176 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 66.4527 26.7659 2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 65.8111 27.4382 0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 67.4871 28.7984 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 65.7022 30.3658 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 67.0014 31.2902 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 66.8988 31.2473 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 71.4214 30.4007 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 71.4624 29.7536 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 72.0528 28.7486 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 66.3447 27.3909 3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 65.6308 26.0520 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 67.4015 26.2255 2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 2 5 1 0 3 6 1 0 3 7 2 0 4 8 1 0 8 9 1 0 8 10 2 0 2 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 6 15 1 0 6 16 1 0 6 17 1 0 9 18 1 0 9 19 1 0 9 20 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. > 2014-06-22 > 542-10-9 > B3LYP/6-31G* > 2.9753 debye > -535.590881944 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 33.0326 0.4714 57.3053 3.8826 65.0841 2.0126 91.5215 0.1350 93.4132 0.2523 131.8809 2.4469 179.3194 3.6668 220.3521 4.8618 257.9725 2.8345 314.2478 0.6098 330.4264 1.3494 451.3588 9.5609 470.5143 18.4249 521.2031 0.0312 599.7882 9.6697 606.6605 5.9127 628.2080 1.1608 669.5304 6.0806 870.0923 14.3748 878.6533 20.9358 948.1765 5.4457 973.5411 83.5097 1032.1535 170.6097 1036.0087 11.2078 1076.5310 8.0864 1076.9581 7.8283 1117.7093 179.5206 1142.1091 245.0866 1186.4872 16.0674 1252.5361 349.9015 1292.7363 271.6338 1388.8360 5.0267 1408.9158 12.2159 1425.3162 42.2058 1428.4021 46.1037 1446.8496 14.5890 1499.5465 13.6096 1500.2499 11.8932 1504.0628 8.4371 1504.7334 8.2263 1517.3543 3.0339 1520.5625 5.5546 1834.1220 161.2062 1848.9457 262.1117 3072.3933 1.7886 3072.4467 1.6290 3072.6789 7.9212 3135.0640 4.9527 3136.7927 5.0639 3143.5754 4.0325 3153.8791 13.8544 3163.2980 11.1777 3183.7864 7.5589 3185.0083 6.6764 > 2.09076 GHz 0.85152 GHz 0.71007 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$