NIST 08031214553D 1 1.00000 -578.20468 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 27 0 0 0 0 0 0 0 0999 V2000 1.0837 41.2294 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 40.2460 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 39.9959 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 39.1054 1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 38.4522 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8539 39.3977 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 37.8100 1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7805 37.4347 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2511 40.5079 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2807 41.2284 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 37.7946 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0522 40.8972 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 40.7469 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 42.0352 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 41.7035 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 39.7374 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 40.4203 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5857 37.9979 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3640 36.7174 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 38.1841 2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 40.7003 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5970 42.1267 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 36.8468 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 38.1068 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0853 38.5687 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7698 39.9136 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8771 41.6412 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1315 40.8721 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 6 9 1 0 8 11 1 0 9 10 2 0 10 12 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 3 17 1 0 7 18 1 0 7 19 1 0 7 20 1 0 9 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 12 27 1 0 12 28 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. > 2012-08-03 > 66178-24-3 > B3LYP/6-31G* > 1.0612 debye > -578.204679555 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.5509 0.0372 47.6206 0.0699 87.1953 1.9902 96.4621 2.9270 108.8437 0.5558 126.6424 0.1525 133.8032 4.7673 153.2268 0.6407 199.8008 3.0452 210.1752 1.9438 213.3577 0.6204 225.9508 0.4659 280.1136 3.7868 295.7688 0.7205 320.1961 0.8362 347.5532 2.8696 390.3489 1.0714 458.3133 4.4114 461.4455 13.2714 517.3232 4.3751 582.0214 0.7502 629.2821 21.2988 655.6806 31.1576 761.9292 15.2756 813.9977 29.7410 841.4960 7.8224 916.4316 54.2885 919.7378 186.0747 946.9258 1.3591 951.7366 7.8162 955.6514 10.4914 982.6076 30.0386 1068.7370 191.6684 1075.8819 7.1945 1077.5464 58.7596 1093.9633 97.9072 1124.7890 471.1886 1138.2279 10.8286 1163.4987 26.5130 1180.5110 16.8320 1184.7921 3.4633 1194.0484 317.1537 1236.0849 103.9803 1287.1355 212.1020 1295.3960 51.3999 1317.5078 15.7759 1358.3151 0.8828 1416.9678 9.7032 1441.8516 34.2415 1449.7272 1.1974 1454.0413 11.4650 1494.4940 6.4763 1508.7863 0.9876 1509.6422 5.5919 1516.8622 0.5991 1520.3983 5.3231 1521.0708 2.4169 1524.1089 1.7198 1528.6816 4.8652 1542.4317 7.8049 1755.8666 83.4576 1758.2764 35.8368 3028.8091 51.1044 3035.1040 39.3964 3059.4059 37.7082 3072.9279 28.4782 3077.8241 27.0333 3089.3057 4.5563 3109.0653 23.5301 3132.6084 34.2691 3142.8235 9.6939 3153.4670 27.5155 3169.5084 15.3435 3173.4740 11.0166 3177.8715 13.2776 3179.8964 5.1571 3196.8766 14.9319 3208.5071 19.5231 > 1.09074 GHz 0.57829 GHz 0.48498 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$