NIST 07181217283D 1 1.00000 -1186.83348 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 1 0 0 0 0 0999 V2000 -2.3164 0.0908 0.3257 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 0.9631 0.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 0.4029 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 -0.9617 0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 -1.8597 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 -1.3119 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 -1.1518 -0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 0.1837 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 1.0559 -0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 0.7911 1.1495 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 1.2906 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -1.9329 -1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 0.4183 -0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 -2.0813 0.4157 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -2.2049 0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 -2.6733 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -2.8482 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 -1.8854 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 -1.4238 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 2.0571 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5846 1.7481 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9435 0.4259 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 2.0276 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5609 -0.9665 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -2.6752 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -2.2331 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 14 1 16 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-07-18 > 116061-64-4 > B3LYP/6-31G* > 4.5945 debye > -1186.83347866 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.0668 0.1982 46.0945 0.9359 58.0848 0.7388 65.1219 0.1043 94.2788 1.1118 118.9691 2.2118 148.2671 1.7486 164.1213 0.9462 191.3396 3.0218 203.6497 0.1023 221.2533 1.2286 253.5522 3.1437 279.8026 1.2324 310.7556 13.2981 353.2959 1.7286 368.0949 4.7091 380.7667 9.1522 424.4480 1.2916 460.1344 9.2094 487.7418 90.8278 526.5149 17.4011 558.3218 5.1383 603.8959 32.1506 647.1106 1.6764 652.2720 19.6257 698.6757 1.7333 700.1567 11.1151 715.8795 8.3331 775.5798 35.4303 812.5470 74.4544 830.6907 59.8881 854.4227 6.5317 893.6374 45.5173 933.4493 39.5744 944.5697 93.9653 987.8169 2.5286 991.2354 11.9652 1004.9203 22.3660 1032.5227 13.3647 1063.0544 1.7636 1146.1554 21.0411 1153.4653 4.1136 1183.8089 83.9257 1205.9564 50.6957 1246.5162 37.8859 1293.9887 76.7967 1337.1621 177.8077 1360.2026 100.4093 1367.4587 31.1618 1377.7401 1.9562 1397.1959 16.7879 1399.1395 13.6825 1435.7375 98.7370 1439.5935 23.2966 1487.1551 7.6617 1511.0545 20.6193 1514.4017 3.9920 1524.7025 3.0899 1526.0471 4.0906 1746.1858 170.0082 1779.2924 322.4209 1909.8208 656.2601 3027.1842 31.9714 3062.5406 19.5427 3063.1123 12.9264 3102.6240 5.5984 3131.5541 4.9886 3136.2529 21.3001 3145.8420 13.3935 3148.8662 8.5888 3162.4287 8.0983 3658.7953 104.6423 > 1.08972 GHz 0.28040 GHz 0.25310 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$