NIST 07091423483D 1 1.00000 -824.60012 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 25 0 0 0 0 0 0 0 0999 V2000 -1.6418 2.2139 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 2.3575 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 1.1496 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 3.4502 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9276 0.3087 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 0.8813 -2.0243 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 -0.5906 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 -0.3987 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5494 -1.5797 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7441 -1.1638 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 -2.3421 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2331 -2.1361 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 3.1807 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 2.0036 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 1.3976 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 2.5837 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 3.5373 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1174 4.4282 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 3.2342 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 0.3120 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 -1.7424 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2040 -1.0050 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0359 -3.1065 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0841 -2.7415 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 6 1 0 6 8 1 0 8 10 2 0 10 12 1 0 12 11 2 0 11 9 1 0 9 7 2 0 8 7 1 0 7 5 1 0 3 5 2 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 4 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 9 21 1 0 10 22 1 0 11 23 1 0 12 24 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. > 2014-07-09 > 16587-32-9 > B3LYP/6-31G* > 1.1724 debye > -824.600120329 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 43.1384 0.0213 76.7115 0.2881 106.4765 0.0743 140.3510 1.5236 196.1855 0.0707 246.4404 0.0133 289.0499 2.0279 291.8685 0.2713 293.3351 0.0277 398.7912 0.7486 433.4455 0.9848 492.9849 0.3355 496.5218 5.9439 521.5683 0.3462 572.2402 3.4147 647.1260 2.1914 714.9733 2.7700 736.5535 7.4526 741.9906 3.9718 754.7064 16.6477 762.2021 16.8734 837.1312 18.8515 871.7148 4.1623 882.5764 0.2247 900.6115 1.3129 910.9054 3.9459 937.4885 2.1241 978.1788 0.0048 1046.2589 2.6740 1053.2982 2.8132 1077.2613 8.5890 1091.3768 9.5535 1134.4935 7.3891 1137.2485 0.2347 1161.9729 5.3560 1191.7105 2.9466 1222.1422 10.5499 1280.9136 0.0312 1281.8935 7.6572 1327.5622 17.0221 1340.6259 0.3004 1350.5318 0.8466 1377.7144 0.4118 1419.8507 1.7106 1444.1709 0.7081 1483.9488 21.7685 1504.8034 9.9411 1509.9683 1.2778 1524.7294 2.4330 1530.9643 6.4364 1539.8632 2.8467 1599.6770 4.7007 1633.8715 6.5847 1651.4246 0.0472 3017.4241 19.2742 3039.9976 7.8255 3042.9658 11.5745 3046.1458 51.8847 3078.3210 13.5841 3112.3996 56.5994 3117.5955 34.7983 3182.2949 1.3624 3190.8097 5.0484 3201.2524 26.7413 3211.2081 29.0639 3223.8348 8.5229 > 2.23503 GHz 0.42489 GHz 0.35940 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$