NIST 07281416433D 1 1.00000 -1053.64875 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 32 0 0 0 0 0 0 0 0999 V2000 6.0117 0.6207 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1679 1.3977 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 0.7396 -1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 2.2842 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 1.6243 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 2.3905 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 1.6488 -2.1138 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 7.8946 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 6.4075 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 3.4373 -2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 3.7387 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0287 3.9685 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 3.7467 -1.7356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 5.7981 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2971 5.7258 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 4.2523 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7951 -0.0683 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 1.3132 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 0.1561 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2662 2.8887 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 3.0580 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 8.4375 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 8.1374 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 8.2854 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 4.0318 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 3.6612 -3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 6.4344 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 4.8031 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 5.7420 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 6.2770 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 3.7037 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 3.8304 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 7 10 1 0 8 9 1 0 9 14 1 0 9 15 2 0 10 11 1 0 11 12 1 0 11 13 2 0 12 16 1 0 15 16 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 5 2 0 5 3 1 0 1 3 2 0 1 17 1 0 2 18 1 0 3 19 1 0 4 20 1 0 6 21 1 0 8 22 1 0 8 23 1 0 8 24 1 0 10 25 1 0 10 26 1 0 14 27 1 0 14 28 1 0 14 29 1 0 15 30 1 0 16 31 1 0 16 32 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. > 2014-07-28 > U299421 > B3LYP/6-31G* > 2.7838 debye > -1053.64875265 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.1362 0.0139 26.9064 0.3636 37.0256 1.1077 48.9538 0.5662 55.0438 0.4135 70.2319 0.9878 123.9111 1.0744 134.0188 0.3685 141.9023 0.9870 179.0959 0.3127 212.4686 0.9847 225.1970 0.7971 240.7620 4.6639 306.1939 2.1324 345.5042 3.4498 363.7116 4.8657 402.4245 2.4455 409.8748 0.3574 419.4383 0.9035 447.0489 13.9085 490.6005 6.1439 497.6673 2.7456 545.7859 8.7899 589.0548 3.2636 630.8781 0.7606 699.5331 1.4876 706.9653 12.9859 710.4103 12.4569 758.2709 40.4268 781.6138 1.9645 791.0375 4.1484 836.6019 13.1333 860.3255 0.0803 881.6763 12.2649 924.0083 4.8066 927.6436 2.1706 975.3786 1.1232 977.8401 22.2974 983.5417 130.5248 998.5979 0.2232 1003.7556 11.0019 1014.5017 1.1380 1024.3396 2.2727 1053.2740 11.2126 1080.2417 12.3538 1108.0757 11.1408 1111.9182 4.7735 1120.3038 2.6611 1147.4272 125.8798 1153.9156 14.1624 1193.7789 0.1958 1219.5382 1.7549 1241.3075 5.2836 1276.4312 50.9828 1291.5024 206.3050 1317.1517 67.3814 1331.1974 4.2523 1367.2892 0.6136 1388.0288 12.7554 1421.9358 3.7304 1440.1025 6.9195 1451.4846 5.3572 1473.3749 12.6694 1488.0721 6.9112 1501.3845 0.2915 1507.3423 4.2527 1516.9820 25.5601 1522.1904 7.5129 1530.3392 34.1253 1539.3733 4.9804 1633.7910 0.9088 1645.5429 21.2269 1747.0303 18.9437 1819.5755 223.7240 3030.2729 18.0692 3037.9950 49.0828 3077.4210 12.1082 3084.7297 29.9145 3094.3989 25.0737 3108.6068 4.0403 3127.2088 19.3244 3151.7658 15.6539 3164.3102 5.1005 3173.7720 0.4549 3178.6825 12.7491 3183.1591 0.9834 3191.2449 12.6492 3202.8298 20.4458 3211.5837 21.1473 3226.3610 6.6485 > 1.08436 GHz 0.19184 GHz 0.16939 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$