NIST 07251211083D 1 1.00000 -582.90746 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 34 0 0 0 0 0 0 0 0999 V2000 0.2218 0.6221 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 1.8300 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 2.3891 2.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 2.2054 -0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 3.3563 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 3.1663 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 1.9277 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 1.7761 -2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 0.5347 -2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3880 0.2797 -3.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4343 1.3957 -3.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 4.6361 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0767 -1.0832 -3.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 0.3449 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 0.8443 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 -0.2165 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 3.3373 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 3.1209 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 4.0688 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0259 1.9813 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 1.0326 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 1.7219 -3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1363 2.6816 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 0.6091 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -0.3478 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8003 0.2461 -4.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 1.1809 -4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9755 2.3698 -3.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0312 1.4891 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 5.5117 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 4.7207 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 4.6474 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7499 -1.2955 -3.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3444 -1.8975 -3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6756 -1.1089 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 5 12 1 0 10 13 1 0 1 14 1 0 1 15 1 0 1 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 13 35 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. > 2012-07-25 > R288345 > B3LYP/6-31G* > 1.9784 debye > -582.907456272 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.3187 0.0151 38.1952 0.1907 41.6700 2.3396 56.6500 0.7284 80.9542 0.6043 90.3273 0.0452 109.6013 0.1781 123.2348 0.9938 159.9567 0.3243 179.4069 1.3119 200.2931 4.9933 226.2630 0.0463 234.1122 0.1606 241.1338 0.6324 261.4514 0.0308 292.5419 0.4088 358.4336 2.3459 389.2582 1.8847 421.0854 1.3494 436.1759 4.6457 462.0097 0.9787 501.0946 1.5833 512.0999 1.1087 608.9200 6.6746 639.5305 4.9623 742.1915 1.8948 775.5579 1.3097 824.1433 1.1355 845.0667 6.7116 897.7314 4.4811 925.4392 3.7431 939.9016 0.9732 953.6730 1.2795 966.3667 6.9961 974.8420 0.0902 1003.4369 1.1249 1021.3118 0.9038 1041.0459 14.3606 1049.1670 56.5767 1065.7161 16.6356 1075.2941 4.6785 1075.9805 5.3251 1117.3616 27.1432 1157.5313 55.7033 1163.7179 11.4560 1204.9726 3.5020 1208.2199 3.3522 1235.2547 5.3566 1268.6933 55.4145 1284.2323 354.1942 1303.0264 8.3505 1327.6095 3.2329 1344.0852 1.0762 1348.8108 0.3677 1363.9717 3.8696 1388.2031 4.6738 1394.9221 0.8225 1398.6829 2.6093 1422.4715 4.6426 1424.9304 53.5333 1429.4850 2.7391 1432.9568 7.5720 1434.1319 5.3606 1449.9117 3.5102 1500.5892 11.9378 1504.6446 0.3177 1505.7880 8.0917 1510.0573 0.3098 1518.2595 2.5066 1520.4961 0.3228 1521.7159 0.5775 1527.3851 1.5080 1532.0463 5.4903 1535.7697 2.1226 1538.5518 1.0695 1542.8830 11.7780 1824.7773 227.0247 3002.1731 7.8224 3009.9731 11.6788 3017.3851 7.8099 3025.7084 23.4172 3034.5224 26.7608 3035.2574 67.0038 3039.8715 19.7756 3041.5480 11.1594 3056.7966 23.7738 3057.7405 17.6922 3065.3698 8.1344 3070.7794 2.7313 3085.4644 42.2698 3093.5156 41.7877 3097.2638 8.4539 3103.6504 74.4524 3108.4302 52.3140 3117.6480 43.7316 3124.9937 38.3298 3132.9201 7.1658 3144.9729 17.0020 3181.9639 9.1242 > 1.49652 GHz 0.23746 GHz 0.21473 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$