NIST 07071501393D 1 1.00000 -541.13613 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 16.9721 28.9782 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9266 27.4938 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8539 27.0775 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7875 26.6590 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9053 25.1640 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2710 24.7571 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9552 23.0165 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5796 23.2779 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6717 22.3438 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7933 20.1700 -0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7264 20.8708 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8844 20.3131 0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1450 29.5491 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7619 29.2372 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0157 29.3334 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9804 27.6012 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8596 27.3567 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8430 26.0046 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5136 27.1023 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1040 24.7605 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7878 24.7020 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0702 25.2045 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3884 25.2244 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0645 23.5242 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1723 21.9594 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7141 23.4537 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7120 22.6628 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7291 19.3508 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 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. > 2015-07-07 > 459-80-3 > B3LYP/6-31G* > 2.7795 debye > -541.136129671 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.2267 0.9021 31.7866 0.1204 45.7891 0.0235 63.6571 0.2253 70.7162 0.2820 106.4625 0.2652 141.1817 0.5926 155.8629 0.6714 175.1759 0.9271 202.9651 0.1467 240.8742 0.2089 303.2978 0.3527 311.6944 0.3771 371.2350 4.1909 396.4564 1.3210 435.7103 2.1946 463.2386 1.2031 465.0691 0.8177 541.2313 13.1758 566.2002 3.8055 611.0584 84.9171 666.4960 60.8283 727.1936 27.1768 766.0673 5.8642 809.3702 5.9264 835.4970 1.6940 869.2640 15.4247 905.7939 23.7282 944.1803 7.0384 974.2345 0.8161 988.1354 13.6615 1009.5244 1.4303 1030.1305 2.4688 1050.6784 0.5796 1076.1499 13.0320 1093.2225 1.1261 1118.4277 0.5212 1144.1047 9.4003 1189.6779 40.6650 1193.2597 61.3949 1227.5548 218.5302 1262.2662 0.7458 1300.3263 0.5535 1333.5628 0.8061 1367.7834 1.7684 1391.3845 63.8846 1405.1295 30.6522 1429.4458 13.7967 1439.9029 5.3301 1443.1550 13.0993 1451.2474 1.2897 1491.6430 5.8771 1501.9514 0.5674 1511.3970 3.8034 1511.9392 2.0292 1519.9974 11.6939 1524.4572 4.8931 1524.6639 11.7689 1531.3007 4.4257 1706.6875 56.1208 1755.4106 1.7298 1808.2339 406.2382 3011.2133 13.7727 3024.0498 7.0832 3024.4874 38.4263 3033.3818 52.9421 3038.3059 10.5979 3040.1916 40.4479 3068.4481 9.9876 3073.9424 41.4461 3080.2908 20.0184 3101.9493 11.3881 3120.3456 6.0738 3129.2805 51.9755 3144.9522 33.0422 3214.1979 2.1653 3224.0947 3.9043 3685.8236 59.6970 > 2.00960 GHz 0.30865 GHz 0.28161 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$