NIST 07091508243D 1 1.00000 -1577.14843 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 40 0 0 0 0 0 0 0 0999 V2000 5.9242 1.7489 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5103 0.4736 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 1.9432 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 -0.6463 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9927 0.5316 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 -0.4352 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0969 -2.0739 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 0.8431 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1467 -1.9514 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7845 -1.7222 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9389 -1.0394 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1938 -0.5868 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9975 0.3141 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8113 -0.4408 -0.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3664 0.0796 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6917 -1.3352 0.2737 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3960 1.4730 0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 -2.9192 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1556 -2.5076 -0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9197 -2.7776 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2251 -0.3967 1.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3394 -0.9444 -1.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7321 0.2774 -1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3297 0.2509 -2.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3628 1.5469 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 2.5941 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1661 2.9509 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6462 -1.2968 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 0.9734 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5912 -2.8368 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1604 -2.4293 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5449 1.1750 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3491 -1.2007 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9902 0.7575 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 -3.8195 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6601 -1.7658 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8569 1.5886 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6741 2.3902 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2828 1.5986 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 26 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 5 14 1 0 0 0 0 5 17 2 0 0 0 0 6 8 2 0 0 0 0 6 28 1 0 0 0 0 7 18 1 0 0 0 0 7 19 2 0 0 0 0 8 3 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 11 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 18 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 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. > 2015-07-09 > 131-69-1 > B3LYP/6-31G* > 10.0783 debye > -1577.14842963 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.4929 0.2649 20.4937 0.0420 36.4870 1.4401 41.2515 0.5257 48.4864 1.7465 60.6154 0.4874 69.4689 1.5663 71.8336 1.4022 109.4058 1.2480 119.6948 0.8639 148.3274 3.0551 155.0137 2.3871 169.3526 1.0454 183.7204 2.0808 197.6501 2.1583 239.3223 2.9302 258.9372 0.6431 281.3382 5.0747 296.8019 10.5735 317.8534 4.1823 353.5770 9.4465 366.2948 14.3213 371.7760 5.2034 399.8659 8.1007 416.5059 5.0682 420.8179 4.9155 422.9552 3.3547 442.2583 2.0131 479.1034 3.2552 504.2945 19.9329 518.1234 14.1784 544.7971 22.2407 555.2870 89.2587 573.0993 15.7648 590.8063 148.4935 607.8285 49.8189 631.5472 56.5725 641.1259 13.8228 649.8020 25.2095 661.5649 128.2153 695.3420 42.9198 709.2280 10.9088 720.9903 4.1875 746.3615 102.5552 784.4179 106.2280 787.4528 32.5783 799.2536 27.4202 802.8107 60.0456 812.4420 5.9945 843.7353 62.1466 852.1257 8.3616 870.4153 16.5563 911.8455 18.0855 915.6533 7.1988 917.3449 200.5864 961.5745 2.3720 984.2046 2.6636 995.4226 0.6602 1012.6097 0.9645 1027.6099 22.2135 1032.5959 22.2299 1074.6800 5.0494 1080.3398 4.9547 1089.0403 20.1818 1091.8879 84.2466 1140.0504 239.0718 1143.6265 87.1529 1157.9968 31.8873 1172.0975 57.1588 1205.7498 10.2099 1217.4248 29.5356 1220.6596 252.3787 1266.9748 35.7283 1295.3833 274.4253 1308.4412 145.1561 1312.9879 29.8883 1326.1555 143.1324 1340.0538 4.5852 1342.3351 21.6334 1371.4395 191.7572 1398.0445 100.5235 1398.5871 164.1376 1428.0784 31.1369 1451.3538 44.2589 1480.4652 1.9306 1498.8649 24.4487 1508.9146 5.4106 1526.3778 13.4935 1543.5840 80.3806 1600.9435 303.1399 1621.2740 28.8486 1649.5452 331.0488 1652.1950 28.0045 1674.7473 201.5701 1753.0218 137.1044 1787.3187 391.9077 1814.3183 321.8495 3073.6791 2.1421 3143.6658 3.2007 3184.6461 6.3763 3199.2143 5.4670 3200.1615 3.3009 3215.2242 16.4924 3226.3702 0.9782 3230.0645 0.1384 3239.9596 2.5130 3243.1606 4.8433 3283.7563 6.2048 3438.5237 447.1036 3565.6390 68.8810 3684.3344 84.0258 > 0.50362 GHz 0.07573 GHz 0.07103 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$