NIST 07191209333D 1 1.00000 -857.80036 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 55 57 0 0 0 0 0 0 0 0999 V2000 1.6443 1.9203 -2.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 0.3978 -2.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 -0.3275 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 2.3114 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 1.7478 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 0.2007 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -0.3295 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 0.4790 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 2.5125 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 1.9732 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 2.5785 1.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 4.0125 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 4.6153 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 4.0489 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -1.8283 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 -0.2149 -1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 1.9335 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 2.1680 3.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 4.7055 3.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 4.1422 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 4.9946 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 2.3779 -3.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 2.3011 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 0.0769 -3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 0.0719 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 1.9188 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 3.3985 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 -0.2702 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 -0.3668 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -1.3709 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 0.0662 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4260 0.4035 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 2.3084 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 5.7077 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 4.3897 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 4.4755 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 4.3727 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -2.4389 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -2.2125 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -1.9916 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -0.5988 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1841 0.8108 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3263 -0.8151 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 1.4791 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 1.4814 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 2.9967 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.1557 3.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 3.1017 3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 1.3507 3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 5.7393 3.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 4.1873 3.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4014 4.7265 3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 3.4569 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0249 5.0202 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4161 5.7002 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 6 5 1 0 2 1 1 0 1 4 1 0 9 14 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 3 2 1 0 3 15 1 0 5 9 1 0 3 16 1 0 7 6 1 0 5 17 1 0 8 7 1 0 10 18 1 0 10 8 1 0 12 19 1 0 10 9 1 0 12 20 1 0 6 3 1 0 20 21 2 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 4 26 1 0 4 27 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 31 1 0 8 32 1 0 9 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 15 39 1 0 15 40 1 0 16 41 1 0 16 42 1 0 16 43 1 0 17 44 1 0 17 45 1 0 17 46 1 0 18 47 1 0 18 48 1 0 18 49 1 0 19 50 1 0 19 51 1 0 19 52 1 0 20 53 1 0 21 54 1 0 21 55 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. > 2012-07-19 > R340235 > B3LYP/6-31G* > 1.1788 debye > -857.800355430 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 49.2027 0.0327 63.5132 0.0442 82.4046 0.0180 87.3289 0.0368 152.5208 0.6792 166.4476 0.1941 183.7248 0.1198 217.0591 0.4638 229.8946 0.2087 237.6634 0.0378 238.6768 0.0101 251.3312 0.1115 253.2416 0.5293 263.7690 0.0522 276.7693 0.0688 291.4037 0.5101 300.1827 0.0630 308.2509 0.5547 319.9129 0.0190 327.9671 0.1438 336.2301 0.1107 346.8762 0.4461 358.1929 0.1109 374.0884 0.0978 388.5116 1.0660 404.8566 1.2711 420.6800 0.3600 425.7266 0.6628 453.6531 0.1523 467.1319 0.4089 470.1111 0.3118 473.6516 2.1308 496.6255 1.0827 527.5934 3.9578 537.1756 0.1115 560.5486 2.2519 585.7868 0.6688 607.8750 1.0026 640.8041 0.9580 689.5211 1.1633 708.2852 8.2061 743.9046 2.2997 745.7884 0.7060 796.0760 1.4032 814.1929 0.4234 831.9451 0.7781 851.0222 7.7921 877.3562 4.5287 896.3427 0.8611 911.7448 0.7081 919.1485 0.8978 925.0507 1.4754 936.8092 32.8684 944.4036 0.5458 947.9764 1.2745 949.8340 3.8012 970.2939 4.4861 979.4647 2.7433 994.3318 43.0164 994.7534 14.6492 995.4425 20.6549 1010.6177 14.0596 1022.4728 0.7773 1040.0833 21.3338 1045.1653 3.8109 1053.9564 14.3564 1067.5075 16.3453 1070.6524 8.3424 1081.9088 4.3796 1084.0792 7.8589 1095.5942 0.9591 1102.0259 0.5848 1117.3478 30.9057 1133.7060 88.6487 1150.2774 31.8427 1166.3561 38.6630 1187.1483 5.3105 1205.9252 0.7135 1213.7250 5.4322 1226.0793 9.0841 1240.1674 5.9792 1244.7647 1.4794 1254.5176 3.1949 1264.6854 0.9628 1273.9078 10.6723 1277.5300 8.9507 1305.1434 2.5777 1310.9256 9.3939 1333.2614 1.3240 1335.3705 0.3702 1357.4254 0.8604 1359.8366 1.9047 1372.2275 4.1256 1384.8248 0.2898 1387.5325 0.7582 1394.0578 1.5078 1397.6819 4.0062 1401.9138 4.2969 1406.8311 0.2546 1415.7870 0.5412 1421.5779 4.8552 1427.3185 8.1234 1432.8507 6.0387 1435.3953 9.7441 1446.8630 14.2668 1457.9551 9.2931 1472.1074 6.0550 1511.6942 2.1312 1512.9655 0.0915 1513.4476 0.5567 1515.6827 2.8554 1518.1133 0.0711 1519.8132 1.5655 1526.6936 8.0417 1528.6027 2.0611 1529.0151 2.7862 1530.9876 2.8162 1534.2077 2.8075 1536.8728 2.9063 1538.4559 15.7222 1544.2120 1.5265 1549.0168 9.2395 1552.1517 9.3855 1554.7343 6.7846 1729.9516 5.6517 3002.8079 12.3279 3013.7057 24.8301 3024.5965 24.3745 3036.1287 13.6617 3039.5161 22.2966 3041.5442 6.2817 3046.0827 23.4719 3048.1462 28.0374 3050.9630 8.7804 3053.1745 11.6327 3055.9294 34.5022 3057.8485 61.7302 3060.1811 57.2723 3063.1036 11.7799 3074.2160 67.0425 3077.0009 25.0301 3082.8952 4.4444 3083.9221 40.6145 3089.1264 68.4007 3102.3132 26.8573 3106.3544 50.3933 3108.1891 43.0042 3110.7087 37.1468 3114.9998 63.9499 3130.3645 25.8591 3138.1511 15.4253 3142.0149 57.5209 3142.5518 14.0395 3143.0262 20.9853 3153.4612 25.2665 3158.1428 14.3085 3169.3281 7.0798 3172.8940 27.4957 3238.7600 20.2756 > 0.53361 GHz 0.21519 GHz 0.21102 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$