NIST 07291423413D 1 1.00000 -788.88994 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 -3.6795 0.7279 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2221 1.5173 0.2119 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -0.3638 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9307 0.3529 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 -0.5923 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 -1.7440 -2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0697 -8.1668 -1.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0678 -6.8069 -2.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7183 -5.6410 -1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7106 -4.2754 -2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 -3.1117 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 1.1198 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 -0.9936 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9762 0.4329 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3384 -1.5702 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 -1.7778 -3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3224 -8.9774 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0860 -8.3914 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8004 -8.1882 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0545 -6.6266 -3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -6.8289 -3.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -5.8228 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4352 -5.6181 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6940 -4.0972 -2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 -4.2959 -3.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3931 -3.2886 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0987 -3.0772 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 1 3 2 0 3 5 1 0 5 4 2 0 4 2 1 0 1 2 1 0 1 12 1 0 3 13 1 0 4 14 1 0 6 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 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. > 2014-07-29 > 1693-86-3 > B3LYP/6-31G* > 1.0357 debye > -788.889942393 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.6970 0.0764 40.2154 0.0242 53.6102 0.0029 74.5901 0.0233 126.4335 0.0055 138.4376 0.0932 148.1841 0.0148 233.6150 0.0624 252.9137 0.0014 279.5251 1.1839 318.5997 0.4870 423.5776 1.1396 437.6623 0.0913 465.8997 0.0636 584.5138 2.8833 646.3616 10.1002 683.1217 4.2481 701.3444 6.7022 737.2951 3.5042 749.2724 0.5311 790.8218 47.7309 801.6758 6.4010 834.0622 9.2150 861.8728 17.0448 890.6133 0.1174 899.1780 0.3585 904.9937 1.2379 952.6915 5.3478 1006.3546 0.9290 1017.2546 0.7352 1034.7256 0.1723 1060.2306 0.7519 1074.4653 0.1039 1116.0175 5.1173 1121.2297 2.1981 1142.4425 3.4118 1191.7740 2.4508 1232.4483 0.6490 1261.2526 3.8644 1267.0139 4.0423 1295.1281 1.5703 1326.9400 0.6194 1333.0865 0.9286 1344.0428 0.1422 1350.6318 0.2247 1380.8466 2.4608 1412.5310 0.7622 1424.2528 0.5979 1430.7970 2.3980 1441.1827 1.1612 1476.5386 11.4257 1510.8938 0.3476 1513.8885 0.0648 1516.5358 1.0732 1525.2652 0.4911 1530.3864 5.8826 1535.5821 0.7499 1542.8231 3.8905 1605.4621 1.5061 3011.1496 0.3878 3014.9397 8.8634 3024.6080 12.5784 3026.4015 30.2025 3032.3724 5.3145 3034.9065 85.2114 3041.5437 44.3293 3044.4425 3.5618 3058.9587 7.9718 3068.2814 28.3101 3084.7406 85.8092 3106.1154 68.3424 3111.1856 45.3782 3212.3399 6.4355 3259.9401 1.2987 3270.0040 1.2273 > 3.63469 GHz 0.25108 GHz 0.24760 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$