NIST 06121505153D 1 1.00000 -1189.06949 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 49 49 0 0 0 0 0 0 0 1 V2000 1.2217 2.6890 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 3.9633 -1.2256 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 1.9187 -0.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 2.3052 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 1.3846 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7401 0.5842 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4236 1.9842 0.5074 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 2.3636 -1.5395 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0077 0.6082 -1.0688 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 -0.7455 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6758 -1.4645 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 4.9602 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 6.2531 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 7.4056 -2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 8.7166 -2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 9.8768 -2.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5868 11.1893 -3.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 12.3509 -3.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 13.6644 -3.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 14.8190 -4.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 1.0521 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3149 0.4741 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4294 -0.8610 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 1.1878 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 3.0359 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8131 -1.2082 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 -2.4978 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 5.0992 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 4.6422 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 6.0648 -2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 6.5212 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 7.5703 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 7.1257 -3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 8.5510 -3.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 8.9973 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 10.0371 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 9.5975 -3.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 11.0278 -3.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 11.4689 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 12.5114 -2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 12.0735 -4.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 13.5043 -4.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 13.9425 -2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 15.7409 -4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 15.0276 -3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 14.5841 -5.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 0.3887 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 -1.4265 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4491 2.2156 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 12 1 0 4 21 2 0 5 6 1 0 5 7 1 0 5 8 1 0 5 9 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 6 10 1 0 10 11 2 0 11 23 1 0 23 22 2 0 22 24 1 0 6 24 2 0 4 25 1 0 10 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 15 34 1 0 15 35 1 0 16 36 1 0 16 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 18 41 1 0 19 42 1 0 19 43 1 0 20 44 1 0 20 45 1 0 20 46 1 0 21 47 1 0 23 48 1 0 24 49 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. > 2015-06-12 > U292260 > B3LYP/6-31G* > 2.2170 debye > -1189.06948708 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.6535 0.8501 15.8915 0.0376 22.2760 1.6418 28.5679 0.0310 31.6049 0.2204 44.6099 0.5938 52.9628 0.8041 74.6464 1.3379 82.0370 0.3063 88.2271 0.6434 93.8835 0.3465 121.1999 0.0293 132.3390 0.2301 135.3807 0.1285 141.6264 0.0031 152.2193 0.5744 164.9573 0.0694 170.3976 0.1648 177.7311 0.9492 201.9437 0.8159 235.9787 2.2256 251.6683 0.0032 260.5685 0.3534 279.7505 0.9108 322.1078 1.4309 333.7780 1.3775 344.9964 3.2834 368.0870 2.8088 400.8754 3.0146 426.2704 1.2303 454.0236 1.2369 487.3931 1.5752 494.8208 0.0432 512.7165 3.2652 557.6770 7.7879 586.5372 4.7450 593.7376 34.3321 628.7203 1.2303 662.4465 11.5173 682.2316 5.4559 700.3114 16.5563 726.7783 0.1354 737.6850 5.0927 741.7983 0.2215 758.6412 1.9112 762.8741 1.8909 792.8069 0.0994 818.4029 42.0210 846.9966 0.4812 881.1104 7.1741 904.8915 3.5213 905.6773 3.5620 915.7797 1.7500 918.3395 5.6821 940.5991 1.3228 953.8394 16.7832 988.2692 0.0493 990.7068 0.0227 1001.2884 1.0176 1016.5066 3.5791 1018.0376 1.8313 1040.9599 20.0126 1044.9740 0.8531 1052.9406 0.9680 1067.5654 1.1791 1072.9261 2.3985 1074.1246 2.9648 1084.4504 51.4665 1100.9288 32.7792 1107.6054 33.2684 1127.6102 19.1305 1151.1640 44.0419 1188.8768 252.9133 1199.9382 27.1452 1206.8329 711.3310 1209.7642 59.3599 1216.3872 44.0609 1229.6829 2.1083 1230.1333 79.1175 1249.7292 25.6099 1265.4397 0.1797 1293.3419 0.8354 1303.3149 0.0131 1309.2069 185.1513 1332.9817 0.0422 1337.8064 2.6824 1339.1416 0.1160 1344.1721 0.6344 1352.3941 181.9039 1353.6635 0.0360 1354.8391 0.0147 1360.9004 138.0268 1371.2906 8.9589 1380.0203 5.1328 1382.4415 173.5578 1411.6225 3.8881 1426.9895 0.0187 1428.4408 0.3316 1443.6433 7.1245 1444.3045 6.6964 1491.4054 1.8907 1513.0974 0.0377 1513.6031 0.0031 1517.0295 0.3217 1519.3084 0.1920 1525.2935 0.5272 1530.5778 5.5375 1532.1395 1.6057 1533.9238 26.0978 1538.9004 0.7219 1543.9881 4.3285 1549.7971 3.9113 1642.3789 9.3941 1665.6634 39.3540 1691.8982 184.5413 1808.2793 275.9992 3011.0905 0.8872 3011.5803 0.0521 3015.0672 1.1077 3017.3562 1.9688 3024.8523 0.7324 3026.8924 11.1162 3029.6384 164.1579 3031.8696 0.1440 3035.7146 0.4950 3041.2466 1.5253 3041.7934 42.5352 3052.5928 2.1923 3053.4561 43.2218 3065.0618 0.3242 3068.7306 24.8203 3076.2501 117.8084 3101.7323 76.9573 3106.0834 72.4493 3111.3102 45.2423 3183.4222 0.3609 3194.0355 4.0021 3210.2977 12.4514 3221.3374 4.4554 3228.0150 5.8888 3229.6203 5.8322 > 0.28470 GHz 0.05384 GHz 0.04576 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$