NIST 07021513073D 1 1.00000 -1254.97222 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 42 0 0 0 0 0 0 0 0999 V2000 3.1308 6.7547 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 6.2387 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 5.7190 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 4.8315 0.3754 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 6.8895 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 4.4478 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 3.9321 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 3.3144 0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 2.1654 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 3.2905 -1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 1.9239 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 1.3795 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 4.1701 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 2.8098 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3413 0.0089 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 -2.7692 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -1.9940 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 -2.1474 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -4.1902 -0.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 -0.6084 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 -0.7601 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 -6.4135 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 -6.4097 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -5.0025 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -4.9955 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -4.6244 0.6501 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -4.6100 -1.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 7.8159 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9622 5.7073 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 3.4627 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 1.0569 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 5.0429 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 2.6236 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 -2.4717 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -2.7445 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 0.0074 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -0.2812 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 -7.2448 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 -7.2374 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 5 2 0 0 0 0 3 1 2 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 2 1 0 0 0 0 6 8 2 0 0 0 0 6 3 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 9 12 1 0 0 0 0 9 11 2 0 0 0 0 10 9 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 13 10 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 18 2 0 0 0 0 17 16 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 17 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 22 1 0 0 0 0 25 27 2 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. > 2015-07-02 > 13132-94-0 > B3LYP/6-31G* > 2.0477 debye > -1254.97221830 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.5520 0.7827 18.7835 0.1932 24.0952 0.1304 51.8242 0.7153 58.0424 0.1739 63.0422 1.5039 76.4137 0.0420 90.5915 8.5614 109.1605 0.9248 141.3613 0.0556 150.0799 12.0050 182.8435 1.1980 191.8518 0.3171 216.9731 0.0094 273.0479 17.9753 287.5742 0.2007 287.9863 0.5159 324.0513 0.0673 325.4883 1.1729 363.1309 3.4178 384.6385 6.4974 413.7383 0.4923 422.6335 5.5825 427.1273 0.5877 438.0056 0.1257 460.2862 23.0001 488.1497 3.7610 526.5357 18.4807 529.3008 3.9243 586.8668 5.5073 587.2598 5.9281 615.6979 32.3348 617.3542 1.4276 626.9353 0.6759 627.8622 0.0009 649.1569 3.4228 650.1158 1.4461 680.2644 3.6266 697.0355 19.9639 701.0603 56.6886 701.5272 0.8908 721.0243 2.1216 736.2130 8.6259 761.4048 1.1505 761.5698 4.0317 806.4380 0.1962 822.7089 0.6700 827.6988 0.0214 835.4699 25.1395 837.6525 1.6145 846.9328 153.6240 861.1816 8.8002 895.9181 33.8235 946.9526 2.8164 950.2557 3.1038 952.3786 0.5368 955.2150 0.0184 964.9201 37.8159 965.8834 2.7684 968.7537 0.1906 968.8932 0.1666 1037.4591 0.2487 1037.8774 6.3080 1043.7024 3.7669 1044.0212 9.9782 1087.2496 7.6238 1087.4518 16.1055 1138.3622 13.9545 1140.0123 12.1910 1160.8656 29.3950 1161.6954 100.3653 1198.9592 7.8485 1205.8792 59.1792 1231.3246 4.0033 1232.0032 8.7810 1241.5031 10.4697 1290.9674 1074.6898 1332.5229 10.9101 1338.0587 4.1836 1338.4741 4.3840 1348.1949 3.6782 1351.0427 34.0167 1356.2897 1.6522 1415.8061 131.1029 1416.8846 546.8731 1464.7605 0.2880 1472.5367 1.4339 1551.1916 712.9317 1562.9016 53.7006 1633.9770 0.7513 1644.7891 1.4823 1662.7008 40.1025 1666.1909 1.4143 1666.2641 3.5216 1674.7565 0.3505 1804.8664 214.2751 1805.8158 781.1198 1856.2522 4.5188 1856.9884 0.1089 3219.2172 9.2034 3219.9881 7.4774 3221.3685 8.7034 3222.8083 1.6272 3243.5622 1.3020 3245.0241 1.1774 3245.5486 1.7967 3246.9101 1.6268 3256.6416 0.1232 3256.9524 0.1242 3277.1623 0.4997 3277.4504 0.4992 > 0.59163 GHz 0.06304 GHz 0.05784 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$