NIST 06301520143D 1 1.00000 -314.48264 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 3.3939 3.7202 2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 2.4617 2.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 4.2420 2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 1.9399 2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 4.7797 3.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8085 5.3297 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 0.8521 3.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 1.4024 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 4.4595 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 1.7224 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 3.4056 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 2.7762 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 5.6095 3.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4258 3.9991 4.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4109 5.1528 3.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8261 5.7031 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 4.9429 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 6.1847 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 1.2386 4.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 0.4789 3.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -0.0031 3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 0.5727 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 2.1831 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 1.0290 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 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. > 2015-06-30 > 692-70-6 > B3LYP/6-31G* > 0.0001 debye > -314.482639890 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.1313 0.0039 92.6976 0.2555 120.2043 0.0000 145.3135 0.2730 227.9021 0.0000 229.4516 0.0093 245.7677 0.0000 266.6295 0.3963 267.0574 0.0000 337.3206 0.0000 362.9184 0.0875 385.0331 0.0000 472.3504 0.0000 491.1671 2.6787 524.2883 0.7745 830.9063 1.8348 858.9984 0.0000 873.8630 0.0000 937.9054 0.4205 938.8503 0.0000 940.9363 0.0000 970.2497 0.0862 970.6456 0.0000 982.4180 21.8960 1020.2041 23.2418 1124.3044 0.0000 1130.0368 0.9778 1131.1661 6.3348 1195.8106 0.0000 1207.0289 8.7209 1220.5789 0.0000 1288.2117 11.4250 1341.2704 0.0000 1352.5219 0.0000 1355.4063 0.0000 1358.4212 7.5810 1411.8544 10.1485 1422.0692 0.0001 1423.2382 5.9020 1442.6398 2.0265 1443.5130 0.0000 1517.7230 0.1383 1517.8341 0.0000 1519.9092 0.0000 1520.2827 4.3987 1531.1696 0.0001 1531.5899 11.5473 1538.3365 0.0000 1539.3595 11.8210 1750.2146 0.0000 3027.0054 21.8678 3028.2652 0.0000 3036.2775 0.0124 3036.3761 53.3961 3040.8967 78.6091 3041.6156 0.0003 3098.2656 3.5546 3098.3559 0.0023 3104.5637 100.6856 3105.3005 0.0012 3112.1529 0.0000 3115.9387 91.6566 3116.6011 0.0017 3117.1141 56.5515 3118.9399 0.0015 3119.2107 95.8182 > 3.91237 GHz 0.84963 GHz 0.73771 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$