NIST 08021412153D 1 1.00000 -1207.01418 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 50 50 0 0 0 0 0 0 0 0999 V2000 -2.2569 -2.7893 6.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 -3.1140 5.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -3.8859 7.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 -2.0220 4.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 -3.5514 8.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -2.3426 3.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 -4.6279 8.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -1.2502 3.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6210 -4.2759 9.8813 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1749 -5.6670 8.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 -1.5743 1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 1.4235 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 0.0465 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 2.0322 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 -0.6906 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 -0.5146 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -0.8613 0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 0.4843 2.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 1.3274 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 3.4873 -1.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -0.0466 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9580 -5.0065 9.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5987 -5.2134 10.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 4.1007 -1.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 3.9994 -0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 -2.6250 7.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 -1.8371 6.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2329 -3.2761 4.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 -4.0667 5.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9741 -4.0553 6.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 -4.8384 7.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 -1.8630 5.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 -1.0684 4.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 -3.3958 9.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5477 -2.6078 8.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 -2.4921 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 -3.3002 3.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 -1.1020 4.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.2905 3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 -1.6947 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 -2.5317 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3070 2.0228 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5740 -0.4565 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 -1.7635 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 1.8462 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6966 -5.6749 10.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3001 -3.9746 9.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9093 -5.2301 8.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2326 -6.2297 10.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6344 -5.0094 11.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 1 0 4 6 1 0 5 7 1 0 6 8 1 0 7 9 1 0 7 10 2 0 8 11 1 0 9 23 1 0 11 16 1 0 14 20 1 0 16 17 1 0 16 18 2 0 17 21 1 0 20 24 2 0 20 25 2 0 22 23 1 0 12 13 1 0 13 15 2 0 15 21 1 0 21 19 2 0 19 14 1 0 12 14 2 0 1 26 1 0 1 27 1 0 2 28 1 0 2 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 5 34 1 0 5 35 1 0 6 36 1 0 6 37 1 0 8 38 1 0 8 39 1 0 11 40 1 0 11 41 1 0 12 42 1 0 13 43 1 0 15 44 1 0 19 45 1 0 22 46 1 0 22 47 1 0 22 48 1 0 23 49 1 0 23 50 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. > 2014-08-02 > U354912 > B3LYP/6-31G* > 4.8211 debye > -1207.01417681 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.7847 0.5047 10.4004 1.7822 17.2172 0.5236 19.6862 0.1339 27.7594 0.4225 40.4826 0.0713 46.7512 0.0902 49.5849 1.0604 58.4613 0.0396 73.4643 1.6457 77.2349 0.3049 91.2986 0.6194 96.6454 0.1764 114.2896 1.2512 120.0990 0.1699 130.8119 1.2612 153.2246 1.4503 157.5883 0.1080 162.4739 0.5905 178.9290 2.0813 213.8748 0.2868 235.8496 9.4789 253.4844 0.3442 264.2670 0.2557 291.7883 14.6429 330.2039 2.4224 361.5839 12.8841 376.8947 3.7793 393.4197 0.6106 416.2840 2.0241 443.5743 0.1534 453.1972 8.1876 465.3113 0.3777 515.4847 2.3443 532.4740 2.1962 547.9524 2.4920 573.6874 1.0053 585.3982 4.2763 595.7194 0.5650 676.4072 4.9008 691.6021 9.7408 698.3033 3.9460 726.7004 16.0823 736.8903 7.4262 738.8804 0.0893 757.3838 12.2946 759.0750 12.2709 805.1854 0.2789 810.0865 3.3560 817.4317 22.9908 826.7222 44.4656 869.4910 4.7189 877.2424 7.3102 900.3856 10.8877 928.0690 20.0759 931.0115 2.1614 942.9905 0.0652 946.1275 0.0975 954.5951 18.7465 990.1282 0.6857 1005.9191 4.9793 1019.6283 0.8995 1022.0490 3.3154 1027.9264 1.3819 1042.9801 6.0304 1062.0147 25.5369 1067.2339 29.3106 1073.1697 0.1892 1083.6420 4.2857 1110.6380 31.1422 1111.8923 18.2468 1121.5062 16.1337 1131.9065 12.7356 1141.2572 26.6463 1149.6425 528.9538 1153.5663 133.0328 1191.7051 3.7502 1197.0717 211.0021 1213.8484 108.9591 1241.4676 8.8633 1245.3775 384.2663 1250.8221 28.0010 1280.5280 0.1684 1293.6520 3.2218 1316.5429 30.0834 1316.9116 0.7029 1334.4317 119.6964 1338.6369 0.2223 1339.7625 0.4907 1344.8708 28.5898 1351.3771 0.0976 1352.3110 0.1127 1373.1659 30.5972 1375.6402 14.9429 1399.8645 267.3456 1405.4353 62.0895 1419.3940 16.5633 1428.1785 0.4968 1430.4237 0.4176 1433.3896 31.9936 1445.2389 9.5223 1483.5084 4.6926 1487.1481 15.4267 1490.8264 11.7147 1513.0170 0.8009 1515.0142 0.0299 1516.3802 6.6127 1516.7266 1.9612 1518.7153 5.6586 1524.0848 10.6864 1526.4113 41.3362 1534.7689 0.0118 1537.0306 6.1703 1543.2705 5.5118 1631.6319 247.5186 1643.7469 16.5315 1679.5392 14.1000 1819.2596 174.0274 1851.3786 155.2606 3011.5068 6.2307 3014.7472 0.1237 3015.7337 0.0925 3026.2556 86.9256 3034.0646 0.0948 3037.7149 5.4337 3043.4308 4.8959 3044.2660 4.5606 3050.9522 0.1459 3054.8386 32.8912 3056.1926 44.5967 3059.8437 17.1330 3068.1803 35.3286 3071.7893 3.0558 3074.7084 28.2318 3091.9687 27.3634 3097.5185 37.5488 3099.4020 83.0583 3125.7656 24.7222 3136.5234 9.3833 3156.1658 30.9166 3210.1020 6.9486 3226.1757 4.8422 3259.3415 2.0463 3287.2770 7.4754 > 0.89687 GHz 0.03166 GHz 0.03088 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$