NIST 07011511133D 1 1.00000 -431.17646 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 30 0 0 0 0 0 0 0 0999 V2000 3.2891 4.0460 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 4.1270 1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 5.3461 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 2.8656 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 1.6343 1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.9942 2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7791 4.4615 2.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 4.3495 2.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3931 4.1244 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 5.3437 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 3.0929 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 3.2120 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 3.8134 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 4.3316 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 4.9844 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 6.1778 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 5.5617 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 2.6710 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 3.0703 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 1.2548 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 0.1114 3.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 1.3280 2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2033 3.8017 3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0590 5.4892 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9052 4.5151 3.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 3.3206 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1373 4.7823 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 5.1374 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 6.3560 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6191 2.8918 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4989 2.4087 1.8185 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 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 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. > 2015-07-01 > 13688-67-0 > B3LYP/6-31G* > 0.4547 debye > -431.176462816 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.8029 0.0206 41.2940 0.0306 46.0614 0.0337 70.7548 0.0707 86.5789 0.0137 107.8598 0.0200 136.4669 0.0397 154.5206 0.0759 195.0512 0.0345 231.0632 0.0170 275.7109 0.1329 291.8293 0.3708 350.0256 1.0325 385.5293 2.2859 426.5784 0.5064 466.3626 0.2702 520.3469 0.6935 672.2365 3.5727 678.1572 10.1348 742.7464 3.6034 768.4342 3.8225 798.0313 3.4064 844.1533 4.1026 858.6163 1.8083 877.6748 2.9233 920.3355 2.3241 939.4225 21.2606 939.6921 49.8277 963.2704 1.2580 982.5326 0.7407 995.6154 0.6248 1034.2870 3.6999 1038.8542 18.0708 1042.2058 1.7901 1069.2051 0.0399 1074.9573 4.1728 1092.3878 0.8496 1113.0728 2.2503 1145.8773 1.6342 1152.6583 1.1372 1181.9988 0.6716 1230.5699 1.5094 1271.0445 0.1259 1287.0900 0.5468 1313.9332 4.1162 1325.3611 0.4160 1332.2374 2.2988 1332.7142 1.3513 1344.2368 3.1184 1349.9950 0.5705 1365.1346 2.3335 1376.9857 6.7423 1377.9995 5.5434 1397.6113 2.4012 1421.0834 2.0687 1426.9621 9.4357 1476.3692 1.8951 1477.1504 1.5131 1510.3116 1.7305 1512.6461 6.8697 1515.4516 6.3239 1516.4350 0.3105 1519.1426 0.3599 1529.2125 1.8955 1536.8106 2.4641 1731.0876 6.6652 1731.4111 6.6503 3010.8558 18.0951 3011.9304 4.4049 3013.3571 27.0811 3018.2290 20.7728 3021.6352 14.2003 3027.8212 65.2775 3028.5261 40.0464 3046.6470 16.1811 3053.6403 23.6877 3060.2360 2.8181 3068.3303 32.8680 3069.9219 35.1964 3082.8424 100.4474 3086.8736 75.8157 3146.0080 16.2232 3146.0385 39.7856 3155.4640 5.1441 3155.6944 5.1433 3231.8545 20.7490 3231.9974 24.1934 > 1.79969 GHz 0.32431 GHz 0.29683 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$