NIST 07061521053D 1 1.00000 -1002.10865 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 1.1909 -1.3621 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -0.6880 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 0.7013 -0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 1.4925 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 0.7122 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 1.3817 0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 0.6614 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -0.7388 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -1.4175 0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -0.6948 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 2.7066 0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 -1.5172 -0.1712 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 1.4383 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 -2.8348 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2771 1.1993 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 -1.3256 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 1.1461 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 2.4968 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 1.2001 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7675 -3.2241 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -3.1634 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 -3.1756 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 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. > 2015-07-06 > 54030-38-5 > B3LYP/6-31G* > 3.8268 debye > -1002.10864537 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 50.3815 0.1467 67.3007 4.4062 111.4409 3.8239 157.6819 1.3904 183.6815 0.0527 200.4089 0.0353 276.1528 0.1255 288.7278 0.1433 314.6149 0.0906 326.7463 5.4742 366.1293 12.5942 394.9291 9.1338 427.1871 1.4299 434.5168 20.8242 458.3639 17.9370 511.8446 2.6600 554.4936 1.0265 602.7626 3.6067 647.9172 0.5855 649.9632 3.5102 711.7381 2.5827 719.0958 5.4723 807.3562 5.5942 877.2473 11.9912 883.0399 10.7506 886.5577 2.7876 984.5151 0.0215 999.4397 7.7426 1072.9578 15.0410 1099.8584 9.9155 1131.7598 9.1445 1148.1095 240.6822 1163.4128 0.3479 1164.2345 0.2294 1219.1218 8.9841 1260.2235 12.7214 1284.9157 15.3211 1305.6044 121.6570 1316.1937 116.9088 1362.1950 76.7816 1416.9000 171.2752 1453.0463 391.9638 1471.8227 42.9068 1489.7488 65.8040 1512.8281 35.1293 1519.6702 13.4728 1521.0236 28.4972 1521.5040 15.2678 1539.7464 263.7655 1604.6222 52.2050 1622.5981 66.9282 1800.6512 317.0547 3096.8200 10.3661 3099.3478 12.2841 3164.7261 3.9280 3166.6463 8.6895 3186.4993 8.5778 3207.4487 30.3761 3216.9530 2.4855 3224.6464 2.1229 > 1.04142 GHz 0.55961 GHz 0.36568 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$