NIST 07101415293D 1 1.00000 -924.54738 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 25 0 0 0 0 0 0 0 0999 V2000 99.9563 18.4865 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 99.2243 19.8211 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 99.9911 17.7290 1.0789 Cl 0 0 0 0 0 0 0 0 0 0 0 0 98.4675 20.0897 -1.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 99.5692 20.6319 0.3886 O 0 0 0 0 0 0 0 0 0 0 0 0 100.7560 23.5053 -3.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 99.9231 23.3601 -2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 100.7870 23.0721 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 101.0099 22.9361 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 100.0348 23.0408 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 98.9606 21.9510 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 99.4621 17.7974 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 100.9950 18.6293 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 100.1191 23.7060 -4.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 101.4768 24.3281 -3.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 101.3226 22.5894 -3.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 99.1896 22.5573 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 99.3490 24.2833 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 101.5693 23.8409 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 101.3191 22.1192 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 100.4788 22.9700 2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 101.5712 21.9963 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 101.7299 23.7617 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 99.4796 23.9875 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 98.2261 22.0346 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 98.4459 21.9841 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 2 0 2 5 1 0 5 11 1 0 6 7 1 0 7 8 1 0 8 10 1 0 9 10 1 0 10 11 1 0 1 12 1 0 1 13 1 0 6 14 1 0 6 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 11 25 1 0 11 26 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. > 2014-07-10 > U354606 > B3LYP/6-31G* > 1.8804 debye > -924.547383030 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.7479 1.1547 28.6970 2.3994 41.3555 0.1508 86.4249 1.5783 97.5989 2.0592 110.7004 1.7747 157.4355 0.6536 180.9727 0.5173 228.4602 0.8269 248.8323 0.1907 255.8605 5.9008 271.4892 1.5152 351.9172 3.5291 399.4237 1.3660 409.1302 5.0312 457.0193 1.6482 562.0068 10.2850 582.3645 2.7379 693.7081 27.4358 757.2230 9.2178 783.2782 32.3175 821.4695 1.0361 858.7015 0.7504 893.2202 3.3419 911.9444 0.4878 944.9448 8.1299 967.8130 8.3932 975.7277 1.2240 1005.1805 50.6802 1028.8965 17.0841 1057.4013 2.6026 1095.0073 5.7767 1147.5121 4.6900 1176.4565 1.9218 1197.0794 72.7922 1201.9698 1.2403 1270.4108 28.3984 1290.3585 150.9711 1312.6258 28.7124 1317.6957 17.5555 1331.5499 176.8767 1350.7139 0.3785 1379.7208 2.6763 1390.9237 2.4407 1424.7096 3.5268 1426.1342 9.0328 1442.1538 0.6211 1446.7982 7.5682 1487.4001 9.6362 1516.1233 0.6806 1522.7628 2.0937 1525.8307 1.7825 1529.9785 8.1741 1535.3247 2.7643 1535.7168 12.4528 1542.3111 3.9558 1816.8996 212.2184 3008.1324 12.2013 3022.0617 3.2170 3030.0641 42.8286 3041.9241 41.1496 3050.3494 25.1232 3055.4360 29.6574 3083.3631 5.3439 3088.3528 30.5356 3108.3927 61.6569 3108.9654 6.9780 3113.9109 29.1499 3114.4413 48.0176 3126.4416 32.6452 3163.5309 7.4958 3193.9312 1.0851 > 1.32166 GHz 0.47353 GHz 0.39729 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$