NIST 07031508143D 1 1.00000 -353.81222 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 1 0 0 0 0 0999 V2000 1.7382 0.9010 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 2.2260 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 2.9999 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 2.6904 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 1.1945 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 2.5614 2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 2.0420 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 0.8679 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 -0.6292 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 0.5458 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 0.1104 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 2.8044 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 4.0764 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 3.3089 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 2.9112 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 0.5909 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 3.0845 3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 2.7887 2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 1.4851 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 3.0062 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 1.5344 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 1.4362 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 1.2699 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 1.4010 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -0.8114 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 -1.0662 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -1.1784 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 1 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 6 0 0 0 3 2 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 6 0 0 0 4 3 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 4 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 1 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 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. > 2015-07-03 > R164462 > B3LYP/6-31G* > 0.0782 debye > -353.812222703 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 52.7429 0.0027 109.1209 0.0024 143.4910 0.0176 191.3837 0.0152 210.5195 0.0196 236.6093 0.0171 250.0373 0.0031 276.8014 0.0300 317.2600 0.0476 335.6347 0.0328 409.9058 0.0707 429.7221 0.0777 494.3528 0.6601 584.3524 0.1413 641.2699 1.4521 770.1867 0.2958 789.1844 2.1510 829.8590 0.4204 876.5882 0.0871 890.4584 0.4167 931.7726 1.0155 947.0360 1.5083 976.9087 0.8512 992.4345 0.6318 1009.6104 1.3315 1039.4320 1.3359 1068.2176 0.2020 1075.1997 0.0185 1086.6494 1.3250 1111.0331 1.6423 1144.7680 2.6684 1165.0598 0.9290 1196.1506 1.5675 1236.4130 0.2679 1249.2695 1.0576 1290.0943 0.1609 1304.6343 0.9737 1317.9938 0.0661 1327.2295 4.4170 1352.3240 0.6787 1362.3133 1.8075 1379.5896 3.9920 1397.0768 4.9365 1401.1545 2.1374 1408.4159 1.4651 1439.4473 3.6866 1440.4043 2.1701 1443.4844 6.5662 1514.4099 0.2847 1518.1867 1.4707 1525.1892 4.4060 1526.0684 4.2905 1529.9668 5.3897 1530.9096 0.7858 1534.9617 5.3675 1537.6475 2.5943 1540.6015 0.6693 3005.4700 15.5858 3014.8182 12.6197 3019.5140 8.2569 3027.9781 25.4512 3038.5711 27.8126 3041.5185 19.9550 3042.3093 86.1539 3043.6734 36.0782 3048.4213 16.3205 3051.8372 21.0110 3079.2396 18.0948 3083.9703 57.5475 3100.3506 27.9681 3105.1375 40.3118 3106.3767 51.9893 3109.1638 70.7316 3112.0679 47.7264 3114.8613 30.8031 > 2.67225 GHz 0.99060 GHz 0.83563 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$