NIST 08031214533D 1 1.00000 -1297.88375 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 46 0 0 0 0 0 0 0 0999 V2000 -1.3103 2.7781 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 2.6946 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 2.5149 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 2.8698 2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 3.7214 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 3.6469 0.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 3.3855 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 3.3957 -2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 4.3420 -2.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 3.0339 -3.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 1.1668 -1.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 1.7276 2.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 0.1686 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -0.2978 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 0.6835 -1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -0.9486 -2.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 -0.2002 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -1.6072 0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9733 0.8676 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 0.1518 1.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 0.7224 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 -2.0653 -2.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0955 0.7950 0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 1.6966 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 2.7417 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 2.9998 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 3.7817 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 4.7303 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 4.1261 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 2.3752 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 4.4243 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 4.1776 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 2.0602 -3.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 1.6364 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 0.3929 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 -0.5461 -3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -1.2085 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 -1.1638 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -1.7834 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7319 1.8587 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 0.2513 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8894 1.4771 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7147 -0.2658 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -2.4775 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1968 1.7321 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 1 0 2 4 1 0 5 2 1 0 3 8 1 0 3 11 1 0 4 12 1 0 5 6 1 0 7 5 1 0 8 7 1 0 7 9 1 0 8 10 1 0 11 13 1 0 13 16 1 0 14 18 1 0 16 22 1 0 17 20 1 0 19 21 1 0 21 23 1 0 13 14 1 0 14 17 1 0 17 19 1 0 19 15 1 0 13 15 1 0 2 24 1 0 3 25 1 0 4 26 1 0 4 27 1 0 5 28 1 0 6 29 1 0 7 30 1 0 8 31 1 0 9 32 1 0 10 33 1 0 12 34 1 0 14 35 1 0 16 36 1 0 16 37 1 0 17 38 1 0 18 39 1 0 19 40 1 0 20 41 1 0 21 42 1 0 21 43 1 0 22 44 1 0 23 45 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 > 57-50-1 > B3LYP/6-31G* > 2.3371 debye > -1297.88375189 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.6337 0.3062 42.8242 0.7363 61.0573 0.4984 65.5926 0.7881 73.6479 4.1335 103.6842 2.8587 112.4740 3.2596 128.0936 3.9453 133.8842 2.5272 141.8767 5.8245 168.9628 1.1774 174.5589 2.8339 205.3268 6.0795 223.1832 1.7359 231.8519 5.2544 237.8478 1.8647 249.9966 21.5387 258.6411 14.7010 278.2895 6.4571 291.8483 22.6623 302.6997 126.9619 317.3798 65.8709 318.4641 31.3629 331.7293 20.7783 358.7343 3.2245 380.0387 24.2033 391.2361 16.2898 400.5164 74.7102 412.5290 40.6602 418.9612 7.6337 430.0713 21.7848 452.2291 27.1843 470.9404 23.2700 501.5664 171.7178 511.3268 0.4545 526.2270 5.6912 550.6595 41.9787 554.0944 50.5489 556.8670 63.6423 586.9356 5.1549 598.0085 125.6073 604.3002 130.5511 621.6934 43.6295 624.4156 86.8047 660.8559 6.8581 709.9676 3.9840 809.2531 25.0706 817.5540 22.1157 841.2728 36.5585 907.2525 9.8077 913.2035 49.8437 917.7749 57.2699 994.0325 381.6687 1005.2160 13.3020 1018.3727 28.0686 1033.1901 34.1406 1037.6812 57.7978 1049.0088 24.9418 1069.8920 18.9748 1076.1627 75.7721 1080.8027 146.5770 1096.5460 251.0201 1100.3198 38.2940 1101.6941 62.1781 1112.0942 58.9163 1114.7874 82.0676 1126.2715 140.0869 1128.7334 62.3326 1138.7525 30.4252 1144.5531 12.2366 1150.9943 8.8962 1158.5218 19.4585 1172.0642 87.5093 1200.9744 6.1089 1204.5658 85.1426 1217.3084 39.4824 1239.0424 23.2363 1256.4893 27.3744 1264.3662 11.9592 1268.6396 7.8038 1285.8154 61.7656 1294.8330 11.1935 1321.2450 12.9590 1328.7769 2.0044 1341.1122 33.0231 1346.1843 56.0234 1360.8701 29.8817 1367.3505 39.9966 1371.9820 18.3240 1385.0737 9.7103 1390.4838 5.7315 1398.6251 20.5701 1400.3801 39.2549 1408.3478 15.3318 1412.2809 3.3374 1421.5940 10.1353 1435.5697 14.6442 1441.5198 16.7139 1448.3891 2.9883 1451.5998 18.9030 1459.6835 32.3779 1461.9962 24.4077 1465.4960 36.3329 1472.4418 29.5161 1516.5304 2.8166 1522.2350 1.9297 1538.2938 1.6488 2987.3321 4.8109 3000.3063 47.0342 3013.7997 44.4854 3016.7031 10.1795 3031.1340 45.5300 3046.0848 38.3911 3052.6656 37.5758 3054.6150 41.1657 3082.6736 26.6794 3119.4511 21.2635 3127.6453 20.0599 3134.2130 16.2869 3136.0827 18.9390 3166.8126 0.8633 3687.0760 134.4408 3695.8204 78.8097 3697.2054 27.4857 3698.7938 87.7921 3719.7861 35.2598 3723.2922 44.7737 3749.5690 25.5351 3755.2444 40.7248 > 0.37190 GHz 0.18646 GHz 0.15983 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$