NIST 07311517453D 1 1.00000 -926.02307 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 48 0 0 1 0 0 0 0 0999 V2000 48.4619 27.7355 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8423 28.9108 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4386 26.8267 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1228 27.5239 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 50.1948 29.1689 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1865 28.2713 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7902 27.0865 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6817 28.4872 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8787 26.1231 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0653 29.8422 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3898 28.2386 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0592 26.8268 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8946 28.4665 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2518 29.8833 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8622 28.2503 1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7863 29.7540 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5883 30.0712 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8452 31.0255 1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1387 29.0475 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 57.4367 31.0023 -0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 58.2971 28.2440 1.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0756 29.6093 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 49.1433 25.9080 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 47.0073 26.6762 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 50.4689 30.0903 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 53.0591 27.7048 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 52.2626 25.6337 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 51.4799 25.3202 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 52.6409 29.9048 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 52.6000 30.6539 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 52.9928 28.9848 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 52.8331 26.9140 2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 53.9397 26.1768 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 55.2174 27.7649 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 55.4411 28.6352 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 56.1034 27.1938 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 57.0683 29.0601 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 55.0276 29.3531 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 54.7968 31.0717 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 55.2499 30.8894 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 53.7600 31.1166 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 55.2345 31.9748 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 57.3737 29.8156 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 58.3894 30.8197 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 58.6001 27.8950 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 22 1 0 0 0 0 3 1 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 7 3 2 0 0 0 0 7 6 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 6 0 0 0 9 7 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 8 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 1 0 0 0 12 9 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 11 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 6 0 0 0 14 16 1 0 0 0 0 14 18 1 1 0 0 0 15 13 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 6 0 0 0 17 14 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 15 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 1 0 0 0 20 44 1 0 0 0 0 21 45 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. > 2015-07-31 > 547-81-9 > B3LYP/6-31G* > 3.2527 debye > -926.023073638 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 32.5487 0.0539 63.5618 0.3661 69.9344 0.2364 100.1985 0.7666 114.0816 0.1880 134.8302 0.3570 180.5077 0.2498 207.6698 2.9051 209.8528 0.6222 233.4730 2.0044 247.7849 0.2121 266.5967 0.8004 277.3361 5.5921 297.5045 15.2865 328.1360 66.2852 331.6368 38.0319 344.0282 3.7825 351.8257 72.7321 355.6566 75.7926 372.9743 22.0521 382.5643 58.3160 407.2268 0.6104 419.1280 5.0639 459.3322 15.6857 466.6405 0.5163 476.2281 8.7979 490.8210 7.9776 501.2644 1.8744 529.9308 1.1382 539.9358 0.4298 572.2709 0.9718 592.1122 3.6887 637.2569 0.5210 653.2916 1.6512 665.0213 11.2267 727.5091 1.3453 756.9221 16.1679 765.7306 1.6610 805.2487 6.2553 833.6401 3.1341 840.8628 2.2594 846.5505 19.5195 849.2048 10.8213 860.2527 1.2463 895.1215 3.5924 929.4165 8.3108 942.5490 8.8211 950.5414 0.2560 961.8290 17.6745 982.6371 19.6304 992.4802 6.4856 1010.3970 2.0005 1021.9942 10.3886 1024.9717 17.5629 1045.9823 5.4257 1058.7936 1.9500 1078.2397 38.9607 1092.6573 28.1674 1099.7767 49.2040 1113.4959 18.8750 1117.8256 10.0998 1143.3179 3.3738 1168.9500 21.4087 1174.9708 19.8782 1176.9214 10.8627 1192.2995 10.5223 1208.1692 116.8771 1212.2165 74.1818 1222.3270 27.4225 1227.3106 21.8086 1232.9397 12.3243 1243.8730 33.4066 1261.8023 28.6990 1264.6744 3.2437 1285.6205 7.3180 1300.7596 22.7778 1307.1621 18.9179 1310.8022 38.9438 1333.9980 14.9442 1342.8499 13.8245 1347.9373 18.1782 1356.3239 16.8825 1359.7394 2.7802 1362.1302 13.1048 1376.4817 11.3330 1381.4819 1.2848 1381.8491 6.4064 1386.5707 0.5496 1399.9397 2.2781 1407.2538 0.7121 1427.5284 1.0752 1438.1264 2.5933 1445.8916 15.7592 1465.0775 2.6132 1493.9383 75.5510 1513.0143 0.8774 1515.6836 1.2084 1516.9044 8.2508 1527.4089 2.8794 1529.6318 4.8802 1535.9105 3.1211 1543.2065 21.1724 1547.6554 53.5741 1651.0832 5.5101 1672.7678 75.6928 2956.7649 12.6277 2971.1951 10.7643 2991.8054 26.5414 3015.0829 24.6514 3020.9775 39.4377 3024.4018 41.0053 3037.1439 13.8211 3041.7266 27.7513 3047.2994 23.9097 3055.4506 35.3343 3071.1868 6.4962 3074.1541 38.3783 3077.7504 23.3478 3082.3082 57.8290 3091.5851 42.6429 3101.1020 48.2420 3132.1404 29.9926 3143.1092 24.3022 3152.5195 30.2298 3200.9761 8.5246 3217.7205 12.9978 3740.2680 20.4545 3743.6726 16.6522 3751.4975 40.3029 > 0.82397 GHz 0.15433 GHz 0.13776 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$