NIST 07021507423D 1 1.00000 -732.49607 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 36 0 0 0 0 0 0 0 0999 V2000 3.0447 2.0861 2.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 0.9198 2.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 3.4152 2.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 1.9081 1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 4.5170 2.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3509 3.6388 3.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2404 2.9777 1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8747 4.3061 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 5.7857 3.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 4.8960 3.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 2.7408 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 5.3231 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 5.9788 3.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 3.7658 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0961 5.0946 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 3.5419 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0543 6.1403 1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6507 4.5737 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2966 5.8888 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 1.0812 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 0.7473 3.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 0.0021 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 0.9170 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 2.8060 3.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 6.6401 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 5.0403 4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 1.7307 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5788 6.3382 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 6.9701 4.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0214 2.5351 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7814 7.1451 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6380 4.3908 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0174 6.6949 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 1 2 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 4 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 9 5 2 0 0 0 0 9 25 1 0 0 0 0 10 13 2 0 0 0 0 10 26 1 0 0 0 0 11 7 1 0 0 0 0 11 27 1 0 0 0 0 12 15 2 0 0 0 0 12 28 1 0 0 0 0 13 9 1 0 0 0 0 13 29 1 0 0 0 0 14 11 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 14 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 16 2 0 0 0 0 18 32 1 0 0 0 0 19 18 1 0 0 0 0 19 33 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. > 2015-07-02 > 2319-96-2 > B3LYP/6-31G* > 0.3935 debye > -732.496065268 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 57.7412 0.1628 65.2055 0.3296 120.3911 0.5891 162.9666 0.3434 177.1139 0.1313 188.7912 0.4100 225.5842 0.2484 280.0149 0.3618 291.9924 0.4030 319.3681 0.7406 339.2852 0.1966 347.2331 0.0819 420.1576 1.0325 437.7011 0.5073 472.0492 0.8292 481.5794 7.2544 498.5793 1.0671 526.2217 0.2374 533.9820 0.2484 561.0909 1.0574 591.3547 7.3569 601.0925 1.3217 617.7908 2.1229 645.9918 0.9142 704.0594 0.5655 714.2574 2.3492 758.9553 20.6385 767.2522 1.4039 767.9987 26.5847 777.0908 14.5374 789.4562 0.1321 794.0716 10.6754 846.5940 0.0213 856.9165 0.0693 868.1580 10.4019 881.3311 1.6527 894.9702 17.5050 916.4941 0.7953 922.7171 15.7520 943.7207 2.6047 956.9347 4.4589 981.4840 0.0173 988.1083 0.0071 1001.1911 0.0914 1030.3728 2.2790 1044.2176 3.0394 1073.9593 6.7461 1079.0384 1.9725 1098.3754 0.5073 1157.1727 1.3192 1167.5420 0.5809 1187.1006 0.4185 1202.9973 0.4642 1212.4738 2.0311 1235.3842 0.6026 1248.3150 3.9283 1280.0449 3.5152 1304.9674 1.2627 1315.8811 2.4536 1329.0894 0.9620 1360.1156 2.4060 1379.6052 0.8353 1400.7980 1.7291 1433.5231 7.3806 1434.5589 0.2795 1443.6811 2.7892 1473.8399 4.2475 1487.5285 0.8034 1498.0186 3.5237 1513.3170 6.7867 1522.3439 0.1490 1532.7671 7.7223 1553.8659 22.4352 1606.1310 0.7463 1615.1313 0.0493 1647.7461 0.3435 1664.3928 0.0730 1681.2605 5.2817 1687.1820 7.2955 3038.6216 42.3096 3087.8691 19.9934 3129.2100 16.8294 3170.7136 2.3747 3175.2393 19.0233 3176.9133 15.2345 3181.3417 3.0914 3185.3985 1.3298 3195.0547 23.2123 3196.9119 31.5232 3202.6228 4.6319 3208.3431 45.1778 3218.2701 32.7932 3223.1119 20.2575 > 0.89466 GHz 0.23620 GHz 0.18708 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$