NIST 08061412363D 1 1.00000 -889.40784 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 47 46 0 0 0 0 0 0 0 0999 V2000 70.2108 29.7570 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 69.2210 30.3592 -0.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 70.1613 28.2496 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 71.0411 30.3444 1.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 68.3047 31.8183 -2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 69.3850 32.2941 -1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 68.7707 27.6439 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 67.6021 33.7444 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8065 32.2203 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 68.7420 26.1582 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 67.5699 25.6188 0.7417 O 0 0 0 0 0 0 0 0 0 0 0 0 69.6345 25.5436 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 67.7151 31.7074 1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 70.7856 31.8902 -2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 69.1480 31.8183 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 66.6385 24.5415 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 66.2456 23.9898 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 64.8980 24.5545 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 67.3496 24.2065 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 70.4991 28.0079 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 70.8912 27.8197 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 67.3098 32.1936 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 68.5314 32.1674 -3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 68.2568 30.7241 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 69.3576 33.3913 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 68.4219 27.7931 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 68.0328 28.1364 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 66.6809 34.0136 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 68.4308 34.2653 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 67.5221 34.1351 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 66.9985 31.7495 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 67.7911 30.6172 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 66.7569 31.9948 2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 68.5162 32.1286 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 71.5642 32.2063 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 70.9997 32.3470 -3.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 70.8638 30.8039 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 69.9668 32.1824 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 67.6049 24.1467 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 65.8849 24.2786 -2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 66.7133 25.6350 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 66.1489 22.8964 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 64.5909 24.1115 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 64.1104 24.3498 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 64.9578 25.6397 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 68.2923 23.7569 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 67.0561 23.7889 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 2 15 1 0 3 7 1 0 5 6 1 0 6 14 1 0 6 15 1 0 7 10 1 0 8 9 1 0 9 13 1 0 9 15 1 0 10 11 1 0 10 12 2 0 11 19 1 0 16 17 1 0 17 18 1 0 17 19 1 0 3 20 1 0 3 21 1 0 5 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 7 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 8 30 1 0 9 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 16 39 1 0 16 40 1 0 16 41 1 0 17 42 1 0 18 43 1 0 18 44 1 0 18 45 1 0 19 46 1 0 19 47 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. > 2014-08-06 > U349299 > B3LYP/6-31G* > 3.3217 debye > -889.407840924 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 1.1557 0.1384 18.2090 0.1732 23.6507 0.3592 31.0026 0.9998 39.9164 1.2310 51.1147 0.0818 60.1647 0.1688 67.1042 0.1291 76.9746 0.0166 93.5152 1.8877 108.6335 1.4938 156.2646 0.5980 164.5418 2.2982 197.1056 0.2698 218.0480 0.1912 222.4847 0.0744 227.8008 0.0272 232.4530 1.7284 242.2480 0.4287 250.5523 3.1524 261.0554 1.3331 278.0459 6.2513 287.6606 9.2386 312.0094 2.5244 327.3660 1.6152 345.6070 1.6156 373.8650 1.1911 378.1140 2.8852 402.3746 2.5941 423.1587 1.9686 429.6517 5.8138 483.4705 3.4346 500.3884 4.9500 571.2094 1.9754 598.7934 5.0860 607.7931 5.1886 643.0536 15.4171 667.8319 1.8765 731.9045 2.0147 798.0078 2.7290 808.6454 8.3856 827.3815 1.7747 859.8638 1.7996 891.7202 7.7223 908.5917 16.6575 932.5280 1.5165 938.4094 1.0255 939.4663 4.8021 944.0116 1.9218 956.2031 12.1037 973.2054 1.4848 978.1376 1.9885 978.8033 5.4665 985.4525 5.8995 991.5885 89.0806 1011.8014 33.1695 1017.5086 32.5747 1052.1855 48.0397 1082.4009 16.8937 1095.9859 1.2378 1129.0329 25.7168 1133.9244 3.8628 1164.7589 45.7161 1179.0297 142.1458 1189.0024 34.4550 1201.5725 1.8264 1204.8661 9.6987 1207.9581 241.2716 1219.1807 3.5898 1221.9056 44.8479 1273.4865 248.2096 1303.0197 134.0986 1315.1805 114.3908 1323.3051 2.7820 1334.1563 26.9101 1351.9889 5.5348 1363.3386 5.8290 1371.8481 3.1473 1373.2449 6.6292 1383.1977 6.0925 1394.2014 10.3876 1406.9370 19.8656 1419.7682 0.8643 1426.6048 0.5647 1428.6371 29.1747 1430.3383 7.1405 1431.5665 6.0304 1449.2788 5.2693 1450.2497 7.5899 1453.8635 11.0000 1493.0354 5.7825 1502.3420 20.0619 1516.3350 0.8616 1516.7714 1.3931 1518.7352 4.4958 1519.0486 1.5180 1524.3927 2.2481 1526.4506 1.1361 1527.3435 0.9865 1533.3481 6.1648 1537.0108 5.6491 1538.4926 17.0532 1541.4909 6.8918 1542.9914 8.9129 1545.4759 7.5559 1821.5242 188.8348 1822.3094 216.1704 3015.4387 23.8041 3040.2145 4.3025 3041.8348 1.5939 3046.0816 34.6700 3046.7993 28.7654 3048.9251 29.9558 3051.3544 23.8956 3051.8674 14.5086 3053.9326 24.2525 3068.9808 3.0277 3078.4268 16.6996 3080.3476 34.1017 3093.7367 12.1059 3106.5022 4.2207 3107.4553 3.9235 3111.7333 30.2951 3113.8134 5.9132 3114.6316 23.3024 3115.3878 43.3274 3117.6536 59.3104 3120.5940 30.4708 3121.9364 25.9627 3123.3077 24.7828 3123.9451 57.5603 3125.3048 51.9094 3131.5970 38.1183 3146.0144 8.6959 3147.2892 9.4940 > 0.55336 GHz 0.14530 GHz 0.14008 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$