NIST 08031215033D 1 1.00000 -1006.78536 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 6.3950 1.7102 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8738 0.4895 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 1.9348 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -0.5044 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 0.2435 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 -0.2783 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 0.9423 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -1.3330 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0390 -0.3530 -1.7346 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 -1.2117 1.7271 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 -2.5810 0.2333 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 -1.2548 -0.2598 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1025 2.4864 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 2.8853 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3057 -1.4618 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8732 1.1648 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5502 -0.5137 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 1.1090 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3237 -0.4618 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 9 1 0 6 8 1 0 8 10 1 0 8 11 1 0 8 12 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 7 2 0 7 3 1 0 1 3 2 0 1 13 1 0 3 14 1 0 4 15 1 0 5 16 1 0 5 17 1 0 7 18 1 0 9 19 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. > 2012-08-03 > 25697-55-6 > B3LYP/6-31G* > 2.9820 debye > -1006.78536374 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.5106 0.9756 23.4909 0.1774 99.1937 1.1576 133.7106 0.7191 168.0876 1.5279 222.7932 24.7313 255.3258 0.4281 311.5198 1.9822 328.1842 0.4928 348.4490 3.0229 415.6985 1.7473 457.0176 0.5071 502.7279 1.8244 544.6694 3.6974 578.5000 0.6846 631.8802 2.2282 666.1769 14.5847 708.8155 6.4329 718.1278 24.4104 749.3205 2.9769 818.7953 21.5933 868.9744 7.0294 917.9979 2.0286 920.8954 9.7115 937.5102 3.6134 970.0913 6.0511 988.9047 0.6934 1018.5526 1.4996 1100.1073 66.9785 1119.6926 15.9040 1167.4863 2.5525 1185.1401 254.3011 1208.7444 4.3689 1212.8890 164.3825 1230.5807 59.0022 1298.4845 78.9180 1344.2566 83.2204 1352.8929 199.7287 1370.1211 1.2259 1490.4983 20.4828 1520.5127 3.6258 1540.3425 3.3548 1652.2053 1.7666 1670.8364 2.0890 2672.0047 39.6704 3083.8640 20.7593 3137.1828 5.8828 3190.7803 4.9328 3207.3705 13.5525 3211.0974 1.1953 3227.4927 5.4435 > 1.49522 GHz 0.42473 GHz 0.36876 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$