NIST 08031215083D 1 1.00000 -660.05576 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 38 0 0 0 0 0 0 0 0999 V2000 6.5221 1.8469 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0545 0.5871 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 -0.5031 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 -0.3366 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 2.0128 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 0.9272 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 1.1203 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 0.3456 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 0.9131 -3.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 0.6975 -3.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5227 0.4039 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 0.7654 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 0.3736 -4.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 1.2223 -4.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1348 0.9272 -4.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 2.1420 -5.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1803 2.7130 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5558 -1.4974 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 -1.2067 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 3.0057 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 2.1905 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 0.3564 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 -0.7107 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 1.9867 -3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 0.0506 -2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1086 1.2744 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6923 0.2642 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9332 -0.4777 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 1.0043 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 1.3209 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.3036 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1296 -0.4552 -4.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5821 0.2777 -4.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2511 0.4441 -5.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 1.8558 -4.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 2.2306 -5.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 3.1431 -5.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 1.7723 -6.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 7 12 1 0 9 13 1 0 10 14 2 0 14 15 1 0 14 16 1 0 1 2 1 0 2 3 2 0 3 4 1 0 4 6 2 0 6 5 1 0 1 5 2 0 1 17 1 0 3 18 1 0 4 19 1 0 5 20 1 0 7 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 11 28 1 0 12 29 1 0 12 30 1 0 12 31 1 0 13 32 1 0 15 33 1 0 15 34 1 0 15 35 1 0 16 36 1 0 16 37 1 0 16 38 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 > 38142-57-3 > B3LYP/6-31G* > 1.8243 debye > -660.055755812 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.9144 0.3575 29.1589 0.0182 40.3117 0.1103 50.5004 0.3886 53.6892 0.1679 96.1919 1.0998 139.3391 0.3367 146.5737 0.4219 160.6196 0.0804 169.6586 0.3508 202.3811 1.5501 216.4263 9.0811 220.0738 4.3330 235.3688 6.3647 257.9021 29.8026 263.1931 58.5919 325.8032 9.4009 345.7803 2.1233 376.8900 0.1100 384.4288 3.5419 419.8668 0.0300 425.7657 2.1253 446.8504 3.6828 470.0025 0.9257 521.1181 0.6999 551.1751 2.8531 564.8351 20.3553 619.6400 2.9855 658.8741 0.1540 708.2590 0.9820 738.9974 3.2155 818.7770 2.4256 828.4155 1.3731 837.2504 22.7923 848.3228 11.7496 855.3417 0.1888 903.6738 4.3094 921.9719 2.7300 958.8697 1.2807 960.9284 0.6357 975.8046 18.2756 980.1876 58.2674 1014.5303 2.4990 1022.8419 2.4034 1024.5411 5.9947 1039.7282 9.8778 1059.0313 50.7606 1075.6068 10.8191 1081.1969 13.8302 1103.1787 6.4536 1118.8554 1.0655 1128.2194 7.6884 1150.5302 2.9281 1151.3634 7.4184 1200.3982 5.3102 1219.9483 1.0711 1228.7869 2.3250 1240.7483 2.8038 1245.6931 3.7340 1264.2590 19.9524 1322.2349 3.5150 1338.4510 4.9416 1351.0719 1.6067 1370.8595 5.4994 1391.8962 6.1047 1399.5158 6.5572 1416.5310 8.4499 1431.0811 39.2923 1435.8421 4.4060 1439.6000 13.3007 1443.1793 0.3471 1448.8343 4.4775 1463.4538 2.5292 1501.4893 0.3837 1512.4631 6.6881 1513.8680 2.9845 1516.9171 5.2939 1521.9048 9.6704 1524.3150 13.3155 1526.7366 2.7385 1529.6789 1.5343 1531.3320 8.4737 1564.0868 21.0157 1629.6587 0.4916 1674.2580 0.2565 1734.2948 28.9864 3018.0432 6.5350 3024.8564 16.2924 3027.9336 10.1749 3031.9950 51.7423 3040.0765 39.5156 3040.9708 44.2407 3045.6623 37.6321 3068.7380 3.1799 3073.1176 43.2248 3085.0822 29.1153 3093.8030 21.4706 3111.3584 44.2494 3120.3830 31.8944 3122.4282 17.3751 3127.3539 21.8135 3165.5049 6.9092 3167.2884 20.1318 3169.3100 9.0723 3174.2052 12.1794 3185.0444 46.1407 3188.0587 1.2144 3734.2692 11.6572 > 0.62719 GHz 0.35734 GHz 0.25672 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$