NIST 06181211523D 1 1.00000 -1384.27736 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 41 43 0 0 0 0 0 0 0 0999 V2000 -1.2523 1.3207 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 2.3825 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 1.5721 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 1.9329 -2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 0.9162 -2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -0.4234 -2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -0.8264 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -2.1459 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 -2.3638 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 -1.3052 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 -0.0154 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 0.2057 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 1.9016 2.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 1.0203 2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -0.3885 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -0.9289 3.1156 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 -2.1383 3.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 -0.1236 3.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 -1.3010 1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9751 -0.8209 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 -1.7739 -0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 -1.3115 -0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 -2.9713 0.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 0.5438 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 1.4448 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 2.8714 0.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 3.1933 0.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 3.6367 0.9441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 1.3372 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 1.5198 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 2.9617 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 3.1010 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 2.9707 -2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 1.2054 -3.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 -1.1688 -3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -2.9824 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -3.3783 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -1.5301 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 1.3815 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 -2.3629 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 0.9037 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 25 2 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 26 27 1 0 0 0 0 M CHG 6 16 1 17 -1 21 1 22 -1 26 1 27 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-06-18 > 4599-99-9 > B3LYP/6-31G* > 2.1958 debye > -1384.27735752 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.0973 0.0216 20.7347 0.1517 26.3476 0.0325 43.4010 0.2132 45.6706 0.5194 49.8592 0.1739 55.7229 0.0167 66.4117 0.2654 72.3004 0.5381 106.2457 4.9651 126.8512 1.1970 136.7182 14.1041 157.0633 1.6622 172.5249 0.9301 193.0717 2.2526 208.1920 0.9388 229.7020 9.1427 242.3222 0.1778 324.9490 0.7259 330.7649 0.0605 347.6618 0.0891 350.9054 0.1789 391.4960 1.4980 411.8072 5.9626 422.9233 0.6325 451.6537 0.1197 454.0861 0.4760 455.9371 1.5131 477.8787 0.1935 501.8967 0.7494 510.0136 0.0581 544.1145 3.9337 550.2187 1.1641 550.5451 1.1653 568.7716 0.4792 629.9522 0.0253 646.0029 0.0257 665.7216 2.4663 665.8160 10.1116 706.3670 4.3169 718.6314 40.1739 742.1224 37.6744 745.7476 38.9783 756.8616 2.0954 769.8377 7.6597 770.5699 4.2998 784.3512 22.9898 808.9983 43.1825 814.8587 3.0091 819.2587 126.0007 837.1209 2.6215 838.9389 1.3892 840.0278 4.4512 861.4532 17.8917 891.2675 0.0965 913.3718 0.8690 936.1657 53.1974 954.9473 0.5296 957.7655 23.1413 959.9400 12.4598 968.6438 2.0351 970.6914 1.8341 979.0820 2.4603 1016.4323 0.0349 1037.9715 0.1674 1045.6074 0.5414 1073.6566 0.0928 1103.0863 71.4332 1110.8062 1.0275 1184.2181 0.8029 1188.4378 36.4161 1190.3882 1.5290 1200.4331 13.2996 1207.0190 2.0984 1243.1591 1.3580 1251.0391 0.9403 1260.3290 1.0281 1265.4092 0.0996 1290.9304 2.0477 1317.4678 139.9214 1323.9953 4.6492 1339.7275 63.0102 1360.8681 173.9187 1387.5334 291.7062 1398.3889 164.4932 1403.2715 2.8242 1406.0622 13.4443 1436.7681 11.9962 1463.2719 5.1112 1477.9748 4.6049 1492.0739 178.9001 1497.4009 14.5248 1516.1143 3.1899 1518.3365 67.0936 1525.3580 7.5420 1548.2547 2.4258 1607.7552 35.0040 1626.5517 27.9982 1645.7022 7.2395 1648.5974 8.5228 1649.9034 123.6299 1667.7412 178.5877 1669.6424 68.3162 1695.0780 200.7074 3056.0747 17.9885 3066.9739 25.6624 3084.3707 7.7514 3106.2632 20.3821 3181.7697 0.4124 3182.6045 0.4301 3191.3613 6.3388 3192.8881 14.9460 3204.9241 30.1794 3205.8151 8.4497 3274.6976 183.9051 3276.2163 118.6357 3282.2646 44.0242 > 0.20742 GHz 0.20020 GHz 0.18667 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$