NIST 07251215403D 1 1.00000 -386.20356 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 0.2688 0.7522 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 0.2355 -0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 -1.1247 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -0.4803 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 -0.2223 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -0.9718 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 -1.8743 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -1.8520 -1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 0.2656 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 -1.1533 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 0.4417 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 -1.1288 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 -0.2304 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -1.9098 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 -1.2775 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -2.8362 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -2.0710 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.3115 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 -1.9666 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 -2.8562 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 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. > 2012-07-25 > 35856-82-7 > B3LYP/6-31G* > 3.2012 debye > -386.203558912 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 101.7706 0.0850 160.3014 0.2254 179.5713 0.1722 237.7978 0.1416 247.6820 0.0852 284.2227 0.2931 298.1876 0.1798 348.1392 2.6754 357.3404 0.7330 386.1039 1.1393 407.1407 7.5902 481.3234 2.1481 511.9468 0.4383 632.8850 5.5521 671.8442 1.2175 849.6965 10.3914 872.7881 11.5753 933.0755 3.0817 933.9955 2.6573 941.2266 1.7102 953.8630 1.4268 1005.5147 10.9160 1013.5309 0.3519 1020.2609 0.0355 1175.0738 4.4464 1199.3818 34.0900 1218.1756 46.1951 1239.7102 40.0494 1277.6169 0.1726 1339.4103 5.5756 1426.4819 0.7270 1428.9495 18.4453 1437.1290 13.1935 1447.4859 9.2704 1497.9596 0.2563 1506.6561 2.0057 1509.3296 0.1743 1511.9874 5.7149 1527.9006 3.8088 1532.2398 1.7148 1534.2225 11.1872 1550.3187 11.1371 3052.3530 0.4084 3054.3889 16.7127 3058.1809 21.4935 3062.0431 14.8816 3113.1619 0.6142 3114.5618 1.0318 3121.6055 31.0145 3123.5007 39.2626 3147.8727 6.5903 3149.0373 22.6212 3160.5833 7.2241 3160.7933 33.8878 > 2.57508 GHz 1.91320 GHz 1.78617 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$