NIST 08061409233D 1 1.00000 -1081.86926 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 0999 V2000 5.0059 0.8825 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 -0.2741 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 2.0869 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 -0.2412 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 2.0879 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 3.3851 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2266 0.9463 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 3.2305 -0.2066 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3177 -8.3956 -2.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5613 -7.0039 -3.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 3.5284 -1.5901 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 4.2462 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4457 -6.0031 -3.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6372 2.5913 -2.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8849 1.7151 -2.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6827 -4.6058 -3.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 4.6998 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8731 1.0911 -4.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7464 1.5894 -1.9838 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5677 -3.6062 -3.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8102 -2.2061 -4.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9676 0.1766 -4.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6944 -1.2110 -3.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 0.8651 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8616 -1.1970 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -1.1391 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 1.0040 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1312 -9.0858 -3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2425 -8.3532 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3839 -8.8298 -3.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6666 -7.0838 -4.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5193 -6.6110 -3.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3393 -5.9246 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4868 -6.3960 -3.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 1.9278 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4808 3.1280 -3.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7876 -4.6838 -4.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6421 -4.2147 -3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 5.3174 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 4.3928 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2090 5.2784 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -3.5308 -2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6082 -3.9928 -3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9124 -2.2776 -5.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7705 -1.8216 -3.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0363 0.1553 -5.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8868 0.6001 -3.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5955 -1.1313 -2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 -1.5729 -4.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 5 8 1 0 6 11 1 0 6 12 2 0 9 10 1 0 10 13 1 0 11 14 1 0 11 17 1 0 13 16 1 0 14 15 1 0 15 18 1 0 15 19 2 0 16 20 1 0 18 22 1 0 20 21 1 0 21 23 1 0 22 23 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 5 2 0 5 3 1 0 1 3 2 0 1 24 1 0 2 25 1 0 4 26 1 0 7 27 1 0 9 28 1 0 9 29 1 0 9 30 1 0 10 31 1 0 10 32 1 0 13 33 1 0 13 34 1 0 14 35 1 0 14 36 1 0 16 37 1 0 16 38 1 0 17 39 1 0 17 40 1 0 17 41 1 0 20 42 1 0 20 43 1 0 21 44 1 0 21 45 1 0 22 46 1 0 22 47 1 0 23 48 1 0 23 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. > 2014-08-06 > U321246 > B3LYP/6-31G* > 5.7494 debye > -1081.86925915 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.6474 0.1962 17.1709 0.9549 30.5145 0.3240 35.4628 0.1373 39.3938 0.8064 46.7603 0.0950 58.4352 0.7488 68.8406 1.8724 79.3490 0.3561 100.7714 2.0870 101.5207 0.1405 110.8271 0.7881 125.2661 1.4472 144.2281 1.3926 153.1671 0.0828 162.4478 0.1950 170.0329 1.5582 180.9637 1.8414 192.2937 0.6245 220.9611 1.8484 250.9321 0.0157 264.2923 4.2478 284.0147 0.0184 301.9925 1.1139 307.1043 3.1983 350.8678 14.6881 374.3664 2.6288 389.5169 11.8066 414.9497 3.2416 436.9659 3.9809 459.6652 6.8237 469.0608 0.1905 509.1043 2.9459 525.6540 4.0110 545.1772 3.0742 577.2085 4.8338 595.6300 0.7022 658.4177 13.0458 697.1649 16.4393 727.6422 0.4064 739.4605 4.7639 745.7122 0.4023 757.0186 20.0522 766.5101 1.4616 773.1484 23.9794 784.2177 32.6909 809.0379 0.7851 840.3846 18.9277 873.7911 1.0646 880.3556 1.0821 905.2486 0.5790 911.5216 1.9748 941.3770 1.5170 961.0494 12.1831 971.8097 4.2586 982.1605 39.3166 988.0831 2.0005 1004.3753 0.5656 1008.7854 20.3883 1035.6244 23.2691 1046.2767 0.2233 1052.6949 5.6274 1061.9554 6.8580 1070.4242 0.0896 1073.1985 1.8579 1086.6553 15.1878 1092.0016 129.6788 1139.5271 20.7362 1150.7793 10.2348 1163.0627 11.8267 1187.2789 11.3960 1197.4972 2.5802 1211.4201 50.3649 1228.3235 376.1379 1242.7449 94.4669 1254.6582 7.8592 1268.5634 94.3541 1284.1208 20.6930 1286.8591 30.5014 1304.4425 9.6406 1305.6299 10.3623 1312.9474 68.1786 1323.4508 9.4060 1341.1175 0.5990 1348.0111 2.6343 1351.0581 0.0884 1352.5088 0.1169 1356.1388 0.3356 1358.1288 3.0775 1397.1907 3.8601 1406.0065 36.6677 1425.3185 1.9130 1429.0289 0.4618 1442.0084 91.2348 1443.0151 15.9585 1444.2254 8.8704 1461.0122 64.0183 1486.5346 38.7468 1495.6186 33.7383 1513.8938 1.7685 1514.9842 0.4952 1517.3934 5.1666 1519.4275 0.4948 1524.2530 0.4531 1530.4800 5.8424 1531.8982 5.2307 1532.5931 1.6014 1536.8439 39.9036 1540.3262 0.5018 1543.4879 44.4212 1545.4179 5.5082 1637.7017 14.7749 1666.8580 24.4992 1761.2965 332.3599 1823.1783 176.2374 3011.7795 1.1164 3013.8584 0.9446 3017.2058 0.4019 3024.0020 7.1979 3029.5942 117.3534 3033.3529 2.2221 3038.7260 0.2878 3042.2052 40.7877 3043.8655 47.6746 3046.9200 9.6745 3050.4500 19.6875 3059.7610 31.0657 3062.3584 0.5457 3074.8321 101.9624 3089.6313 30.6436 3095.5166 45.5329 3102.4551 23.3321 3106.6478 68.8818 3112.0488 44.7159 3128.4266 3.4768 3146.3133 23.2364 3193.5709 2.9552 3193.6610 0.5905 3205.6246 8.4103 3215.6240 11.2013 3225.1196 6.5499 > 0.39412 GHz 0.08053 GHz 0.07036 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$