NIST 08011214443D 1 1.00000 -1320.66621 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 0 0 0 0 0 0999 V2000 -0.2781 -1.3362 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 -0.9935 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 0.2532 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 -0.4273 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 0.8218 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 1.1943 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 2.5363 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 3.3892 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 3.0637 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 1.7278 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 1.4526 -0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 3.8078 0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 3.2155 2.4829 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 4.4795 3.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 3.3422 1.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 2.1695 3.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 2.2941 2.5805 Na 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 -2.3061 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 -1.7048 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 0.4860 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -0.6644 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 4.3629 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 10 11 2 0 9 12 2 0 7 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 2 3 2 0 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 5 1 0 6 5 2 0 5 4 1 0 4 1 2 0 2 1 1 0 1 18 1 0 2 19 1 0 3 20 1 0 4 21 1 0 8 22 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. > 2012-08-01 > B6001365 > B3LYP/6-31G* > 12.5119 debye > -1320.66620861 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.2966 4.4537 42.5011 3.4434 56.1141 14.2390 92.4250 2.6024 128.7634 2.1354 166.3186 11.2045 197.9126 4.8515 203.2843 10.5744 222.0604 7.6052 259.0453 10.7015 273.6779 0.3732 315.2544 15.6322 359.8219 35.7343 360.6993 6.9438 403.5137 2.4293 426.6567 2.8050 429.7543 5.0962 474.1727 1.2494 503.4345 17.2548 524.9591 16.1801 532.3016 30.2327 595.9539 32.7984 623.5281 19.8515 642.1754 101.9481 673.0046 5.1719 709.2483 2.4823 726.3484 2.4274 774.6926 5.0085 785.6571 33.2897 821.1019 0.5406 907.3085 1.7464 918.2003 14.3746 935.0623 17.8438 975.2642 10.6259 981.4535 9.4606 995.3313 215.2279 1004.8949 1.1078 1074.8373 23.4374 1089.5022 253.8000 1127.2342 4.8590 1182.8854 19.8969 1199.8762 5.5982 1218.6144 65.5283 1263.5560 86.7513 1271.3844 94.2564 1319.3531 108.9918 1352.9888 17.0269 1359.0308 20.9878 1493.0901 12.9858 1520.3528 5.8871 1615.8196 5.1213 1647.8174 24.5682 1654.5189 18.4871 1762.7607 309.2318 1791.6182 26.9443 3189.7312 8.4911 3208.5910 15.3685 3225.2145 6.7595 3239.3809 9.8769 3247.0831 6.6356 > 0.63534 GHz 0.33690 GHz 0.23155 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$