NIST 06101516083D 1 1.00000 -923.64175 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 41 42 0 0 0 0 0 0 0 1 V2000 -1.2912 -11.3271 3.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 -9.9455 3.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5058 -9.0152 2.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 -7.6370 2.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 -6.7115 2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -5.5141 1.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -6.9740 2.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 2.7543 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6740 1.6808 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 2.5525 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 0.4129 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -4.4687 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 -3.1993 1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 -4.6364 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -2.0943 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 -3.5259 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 -2.2501 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -1.1024 0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 1.2837 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -1.1861 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 0.2019 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 -11.9704 3.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 -11.8342 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 -11.2486 4.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 -9.4784 3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 -10.0587 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 -9.4748 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 -8.8939 3.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 -7.1385 3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -7.7167 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2474 3.7437 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7488 1.8298 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 3.3858 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -0.4185 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 -3.0907 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 -5.6221 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 -1.0988 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -3.6755 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 1.1276 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 -1.8324 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -1.6438 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 6 12 1 0 17 18 1 0 18 20 1 0 20 21 1 0 8 9 1 0 9 11 2 0 11 21 1 0 21 19 2 0 19 10 1 0 8 10 2 0 12 13 1 0 13 15 2 0 15 17 1 0 17 16 2 0 16 14 1 0 12 14 2 0 1 22 1 0 1 23 1 0 1 24 1 0 2 25 1 0 2 26 1 0 3 27 1 0 3 28 1 0 4 29 1 0 4 30 1 0 8 31 1 0 9 32 1 0 10 33 1 0 11 34 1 0 13 35 1 0 14 36 1 0 15 37 1 0 16 38 1 0 19 39 1 0 20 40 1 0 20 41 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. > 2015-06-10 > U307991 > B3LYP/6-31G* > 1.1937 debye > -923.641754563 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.5306 0.0781 18.8142 0.4374 21.2422 0.3828 29.4316 1.2398 41.7060 0.4542 49.1804 0.1101 72.1718 0.6907 86.7600 1.0031 100.3973 1.1160 121.5454 0.6224 124.1273 1.0480 164.0696 1.5182 206.7620 6.2961 214.0975 0.3103 244.9465 0.1671 267.0538 0.4275 303.5925 0.2957 310.8718 7.9089 368.5680 6.6405 391.8889 0.3509 416.2122 0.6334 429.5886 0.1095 436.0834 4.8801 459.1698 1.2477 511.0929 4.5100 529.5349 7.5126 543.6709 1.4897 569.9909 1.8403 625.3281 8.0904 635.8409 0.7325 647.3823 1.6787 702.4323 2.5830 710.6771 13.6907 729.2078 8.4036 740.1059 5.7084 755.6625 29.8769 790.0769 24.8032 810.0781 0.1795 811.6696 6.5652 837.9303 13.5296 850.0381 37.2158 862.8610 0.2679 877.5197 10.5734 912.5541 12.8574 923.5844 4.8272 928.9905 2.4196 945.0941 5.0047 947.8863 2.9405 954.6053 3.2481 969.7641 0.1322 997.2570 0.8653 1018.2874 2.3328 1031.5260 2.1434 1038.5356 4.8247 1042.5292 6.9287 1058.4233 21.0165 1067.6828 85.3965 1076.5654 2.9918 1120.3179 6.3062 1131.1898 89.3955 1139.3883 10.6211 1140.6428 2.0815 1172.7378 544.9932 1193.4110 0.2255 1201.6706 61.4336 1212.9807 4.5079 1231.7447 435.6905 1240.6040 136.8363 1249.1235 0.4407 1271.6901 9.3807 1293.3285 230.0009 1308.2564 44.5552 1325.2751 0.4181 1339.5712 3.7332 1345.4612 0.1808 1347.6717 7.6393 1359.1985 14.9996 1367.1378 2.3843 1391.7746 77.3204 1430.4828 27.4179 1432.2950 53.1669 1441.4076 4.5702 1468.5276 2.9502 1489.8877 12.9367 1502.9116 15.6334 1515.9621 3.0268 1525.7961 0.9210 1528.7343 5.9440 1537.1712 98.0337 1541.2072 5.1150 1549.2539 4.5173 1560.2850 206.3463 1644.5254 13.1790 1647.6092 0.4480 1668.8789 3.5933 1670.7241 27.3726 1838.3895 170.9514 2999.7814 28.0890 3022.7377 23.1451 3042.0759 20.1978 3044.3077 8.3201 3045.7279 30.9197 3049.2377 12.0787 3054.6687 43.6465 3070.2437 0.0980 3095.1957 17.7892 3110.3532 71.6057 3114.4292 42.7958 3176.2381 7.5512 3185.1223 0.7874 3195.7217 26.1145 3207.1216 36.3863 3209.5430 7.3661 3215.5202 8.5113 3224.0038 5.6997 3228.2371 13.7103 3250.2938 1.8751 > 1.66181 GHz 0.07316 GHz 0.07088 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$