NIST 06231421413D 1 1.00000 -543.14903 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 31 0 0 0 0 0 0 0 0999 V2000 4.7723 0.5674 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 1.4160 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 2.3616 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6861 2.4624 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9462 1.6327 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 0.6824 1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 -0.4524 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 0.3858 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 1.2990 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -0.3634 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 -0.2092 3.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 1.8189 2.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 0.3337 4.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4016 0.9448 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 3.0082 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4354 3.1976 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -1.1737 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 0.3061 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 1.9519 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 -1.0183 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 -1.2158 2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 -0.3402 3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5739 2.8725 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1887 1.6202 3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 -0.3446 5.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0326 1.3151 4.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 0.4534 4.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3528 1.1287 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1662 -0.1214 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5432 1.1589 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 6 11 1 0 5 12 1 0 11 13 1 0 12 14 1 0 8 7 2 0 7 10 1 0 10 1 2 0 1 6 1 0 6 5 2 0 5 4 1 0 4 3 2 0 3 2 1 0 1 2 1 0 2 9 2 0 8 9 1 0 3 15 1 0 4 16 1 0 7 17 1 0 8 18 1 0 9 19 1 0 10 20 1 0 11 21 1 0 11 22 1 0 12 23 1 0 12 24 1 0 13 25 1 0 13 26 1 0 13 27 1 0 14 28 1 0 14 29 1 0 14 30 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. > 2014-06-23 > R18535 > B3LYP/6-31G* > 0.5410 debye > -543.149027303 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 65.1263 0.0334 77.7244 0.0758 84.0394 0.0242 107.9290 0.3663 186.9203 0.5571 196.7104 0.0603 218.4795 0.0691 226.8281 0.1072 282.7450 0.4340 319.5031 0.8820 375.1304 1.3485 394.1135 0.1949 439.2717 2.7060 452.9986 1.1087 482.9654 2.1158 517.6218 0.3036 553.2525 1.1484 564.9187 0.4435 602.9442 0.9225 673.2345 0.7420 707.7054 3.0493 725.2523 1.8781 764.3073 26.7408 791.1713 1.4603 799.9278 1.8662 806.1388 0.2846 837.1042 33.2430 862.0936 0.1502 882.6129 2.7554 894.5761 3.9714 952.4206 0.9337 963.6849 0.5637 966.3084 1.4303 985.7145 0.1029 987.8726 0.0371 1060.2374 3.8144 1062.8712 1.2244 1081.2819 4.6668 1094.0811 10.8608 1108.5968 1.1029 1132.6819 0.9236 1183.5435 0.7986 1197.6566 0.2053 1212.7561 3.4522 1239.1775 0.5191 1255.8533 0.7251 1293.9016 3.5283 1298.3906 0.5226 1305.2283 3.1052 1369.0722 3.4623 1372.6100 6.5637 1389.3838 2.5625 1409.0428 0.4233 1426.2506 4.3056 1436.0737 0.8085 1437.8761 5.2243 1475.9787 0.4327 1512.0996 0.5379 1522.3818 0.8427 1525.4238 8.1248 1526.3343 2.9071 1531.7995 0.0612 1538.5327 5.5531 1556.6996 4.5780 1569.4638 6.3097 1621.9058 0.9596 1658.7254 5.2734 1678.9770 1.5607 3047.7135 36.2880 3048.6356 29.0786 3052.2676 33.3291 3068.6089 16.3670 3090.5770 8.0052 3104.3780 4.6060 3115.8660 42.5420 3116.4939 52.2305 3122.0584 32.5181 3128.1101 49.6638 3170.7692 8.6856 3176.9174 2.1614 3187.4199 6.5255 3191.2611 39.8549 3204.3593 37.6919 3222.1715 18.6206 > 1.14968 GHz 0.53139 GHz 0.39371 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$