NIST 07251211053D 1 1.00000 -465.92355 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 28 0 0 0 0 0 0 0 0999 V2000 0.0340 0.1727 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.3391 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 0.3745 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 0.0640 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -0.6582 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 1.7219 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 1.4934 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 -0.4864 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 -0.7050 -2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -2.0966 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 2.2916 -0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -0.7373 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 1.0076 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 1.2551 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 -0.4950 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 0.1798 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 1.9455 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 2.5843 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8078 0.1808 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 -0.5643 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2011 -1.4787 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 -1.4217 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 0.2570 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -1.0357 -2.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 -2.7601 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 -2.4812 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 -2.1893 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 4 8 1 0 5 9 1 0 5 10 1 0 7 11 2 0 5 3 1 0 3 6 1 0 6 7 1 0 7 4 1 0 5 4 1 0 4 1 1 0 1 2 1 0 3 2 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 6 17 1 0 6 18 1 0 8 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 10 25 1 0 10 26 1 0 10 27 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. > 2012-07-25 > B6009662 > B3LYP/6-31G* > 2.9567 debye > -465.923550081 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 106.0469 3.5694 164.9167 0.0943 184.4647 0.1576 212.3401 0.2267 223.2073 0.1539 238.5539 0.9768 259.8004 0.6987 289.2822 0.2771 298.8449 2.0588 383.3970 0.7113 392.4870 0.1798 415.7152 1.2249 473.5633 0.5395 521.7369 4.5318 555.8875 1.9918 571.4693 0.8940 617.2125 0.8991 646.9780 1.7827 711.0474 0.4309 757.8526 6.5621 839.8039 0.4645 862.7627 1.4238 874.6457 0.5622 927.3905 1.2032 949.5167 3.4392 950.8050 0.1192 962.8504 1.0490 968.0566 3.0957 1007.7339 0.0675 1039.2465 3.0852 1045.9409 26.8405 1063.7297 17.8918 1107.9986 1.5645 1127.5934 4.9988 1155.1874 1.1216 1181.1808 0.5775 1197.3396 3.9274 1224.8404 1.1553 1234.6664 5.1016 1257.2518 3.3334 1277.6997 0.0449 1283.2864 3.3371 1311.6142 6.5109 1337.2592 2.3209 1346.5563 0.8974 1359.7146 4.8028 1433.1734 4.4654 1439.3203 4.4806 1454.6825 6.7530 1490.0730 8.9885 1512.6312 2.3804 1517.3178 6.6671 1521.7372 3.4559 1526.7432 3.3696 1530.7348 2.0977 1539.8410 0.4231 1545.8730 4.3593 1554.3689 4.4538 1841.8417 209.5092 3046.1924 12.5224 3050.8544 21.3296 3054.1108 35.5653 3065.6457 27.0222 3070.9937 12.7044 3074.7336 29.8592 3095.0818 25.0669 3098.2770 12.4957 3100.9267 6.2250 3108.5980 9.1576 3108.9037 48.5996 3116.3053 44.4155 3118.6695 32.1416 3123.7928 17.4888 3128.9733 29.2278 3142.6769 29.1154 > 1.43744 GHz 1.17018 GHz 1.08609 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$