NIST 06261418073D 1 1.00000 -929.01619 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 40 39 0 0 0 0 0 0 0 0999 V2000 33.8245 0.8193 1.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1331 2.0093 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6716 2.1067 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3542 2.0306 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2343 0.9039 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0975 3.4324 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0651 3.2681 -1.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0330 1.0154 -1.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2654 3.6664 -2.9944 Si 0 0 0 0 0 0 0 0 0 0 0 0 32.4323 5.5426 -2.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2262 2.9195 -4.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4262 3.1235 -2.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2511 1.6576 -3.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8553 3.2873 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6322 4.0362 -3.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8734 0.8964 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 33.8038 0.0162 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 33.8344 2.8939 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 36.0848 2.0722 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 37.3236 0.9888 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 36.0191 -0.0381 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 35.8203 0.8409 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 37.1901 3.5195 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 35.6882 4.2951 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 35.7649 3.5040 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 32.0834 5.9852 -3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 31.8605 5.9969 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 33.4821 5.8270 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7557 3.1696 -5.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2741 1.8300 -4.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 34.2519 3.3061 -4.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 29.1883 1.3776 -3.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 30.5866 1.5107 -4.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 30.8128 0.9651 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 28.7819 3.0500 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 29.9659 4.3122 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 30.3445 2.6144 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 29.6512 5.0870 -3.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0119 3.9831 -4.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5793 3.7220 -3.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 3 5 1 0 3 6 1 0 4 7 1 0 4 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 3 19 1 0 5 20 1 0 5 21 1 0 5 22 1 0 6 23 1 0 6 24 1 0 6 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 29 1 0 11 30 1 0 11 31 1 0 13 32 1 0 13 33 1 0 13 34 1 0 14 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 15 39 1 0 15 40 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. > 2014-06-26 > U333277 > B3LYP/6-31G* > 2.1275 debye > -929.016185717 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.4197 0.0124 34.4185 0.0544 36.7526 0.3175 61.9369 0.0922 98.8538 0.5338 101.3275 0.4067 128.5734 0.5153 154.1935 0.3292 160.7294 0.0128 173.0742 0.1084 184.3787 1.0804 194.9998 0.4995 211.1053 0.8523 221.0814 0.2147 236.6585 20.9879 247.2453 10.1243 252.3029 7.2127 257.3759 10.1608 272.6402 1.2548 285.8779 14.8751 288.5834 0.4664 300.8034 4.9350 315.1262 24.9435 315.6490 3.6603 335.0972 1.2454 357.9566 2.7621 383.5063 14.7684 395.3145 2.4781 404.0912 3.8099 468.7237 1.8019 507.0852 3.5749 564.1317 0.7735 664.6566 20.5924 678.8292 19.1617 699.0986 9.4449 735.6680 64.7876 763.4126 13.8033 778.8877 4.7093 806.7275 46.4936 823.7827 17.5613 829.3134 4.5476 861.3796 284.6451 887.8443 119.3957 906.7647 10.2344 943.9554 0.6865 948.2367 74.1088 953.9679 2.0182 958.4657 2.9274 975.5374 85.3520 978.7485 0.5546 980.9020 54.0752 1040.3936 6.4138 1054.8543 4.0318 1098.6748 0.3873 1136.7469 12.4144 1154.4799 13.2703 1214.6077 53.2977 1221.0286 201.6552 1225.9831 9.7210 1226.8873 57.9000 1248.6487 0.4636 1261.7075 102.5418 1312.6180 76.3608 1328.5273 41.9035 1336.4041 32.6791 1361.0013 24.6179 1397.7488 5.5413 1427.0331 1.5845 1432.3453 5.8892 1433.4778 3.7116 1435.2974 5.0368 1453.9056 5.6960 1463.2779 7.3053 1487.5605 1.0656 1494.1459 0.4934 1495.2176 3.9401 1504.8159 8.6944 1516.2652 0.1439 1517.1610 2.2620 1518.2117 2.3219 1523.4912 0.1538 1525.3493 0.8830 1535.8145 4.7931 1538.3675 4.6223 1540.1693 5.4860 1543.4453 11.9101 1549.5150 14.2107 1710.0021 27.4425 1774.8760 169.3432 3023.5113 20.4105 3024.6948 35.3360 3030.4892 61.2761 3047.0343 18.8983 3048.1856 15.6110 3048.2882 2.2842 3050.3802 3.6846 3052.9969 19.2191 3080.9783 13.3641 3083.3880 12.5734 3085.4770 25.2501 3088.7536 63.2609 3107.7057 25.1975 3111.4981 5.2327 3112.8625 35.7184 3114.2326 16.3822 3115.1040 44.9684 3119.7322 54.9636 3124.1599 12.4731 3125.6880 16.0345 3127.5380 31.1323 3141.2253 10.3045 3147.5852 3.9927 3461.9834 1.3410 3540.3308 1.9601 > 0.87404 GHz 0.31809 GHz 0.28716 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$