NIST 08011214473D 1 1.00000 -428.82386 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 6.9193 3.1955 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 4.3009 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1178 1.9741 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7467 5.5345 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 6.6246 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7613 0.9296 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 1.8701 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 -0.2022 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 -0.3037 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 0.7272 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 2.9528 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5339 3.6156 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9551 2.8935 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3432 3.8840 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 4.6021 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3314 5.9487 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7753 5.2277 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3624 7.4914 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2181 6.2507 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7631 6.9771 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8302 1.0079 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 -0.9978 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 -1.1790 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 0.6456 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 2.7090 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 3.9286 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 3.0803 -2.7743 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 4 5 1 0 7 11 1 0 3 6 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 7 1 0 3 7 2 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 8 22 1 0 9 23 1 0 10 24 1 0 11 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. > 2012-08-01 > 1595-11-5 > B3LYP/6-31G* > 0.5450 debye > -428.823860823 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 46.2848 0.0069 74.0993 0.0091 83.1740 0.0174 128.3884 0.0252 134.3737 0.2001 179.3265 0.0671 237.7769 0.8009 247.1643 0.1539 285.3114 1.3801 329.1175 0.1782 391.8816 0.2669 419.6014 0.1501 467.3182 3.8671 526.6914 1.4051 560.4068 0.9692 616.9161 1.3061 736.7886 1.9094 741.2309 2.8237 758.1661 17.9375 775.7084 16.6641 803.5295 0.6697 848.5695 0.2905 881.0467 0.1740 916.1122 0.9481 941.9894 0.5078 945.8184 0.7059 980.7823 0.0013 1013.9507 0.4517 1018.0853 2.6034 1065.6291 1.0962 1073.3644 1.5801 1073.7077 2.6076 1100.5395 4.8632 1131.4714 6.1615 1161.6629 2.2042 1195.3396 0.0336 1208.8746 0.3655 1246.0036 0.5151 1253.2898 1.0735 1297.4274 2.9745 1316.7166 0.9675 1334.6201 0.1027 1344.1830 0.4126 1361.7726 0.0492 1380.3864 1.6149 1416.8291 0.8973 1440.9726 1.5091 1444.2286 0.8109 1491.3792 0.5492 1513.2871 2.2269 1518.0888 4.7720 1519.1091 2.6988 1526.2685 7.7537 1529.6944 5.7631 1534.0433 1.5120 1542.0327 14.1305 1544.1638 5.3808 1636.3683 0.3691 1665.0242 1.5855 3022.4903 8.6538 3029.2491 12.1474 3040.7018 16.6903 3042.0829 35.9915 3043.3691 72.8045 3045.5136 4.0985 3063.5507 6.8056 3085.4267 46.8582 3091.8665 22.2119 3107.5824 65.6217 3111.5030 45.7538 3123.6565 19.9409 3168.2627 16.3402 3174.2374 4.3486 3189.0958 33.2326 3204.5410 30.9475 > 2.15376 GHz 0.54486 GHz 0.47239 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$