NIST 07081500503D 1 1.00000 -729.07662 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 31 0 0 0 0 0 0 0 0999 V2000 -4.0270 -2.5094 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 -3.2750 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 -2.6971 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9136 -1.1289 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 -0.5667 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -1.3261 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 0.8648 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 0.8923 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 -0.3953 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 1.8374 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 2.0153 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 0.5482 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -0.6068 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 -1.8701 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -1.9953 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 -0.8615 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 0.3773 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 1.8086 0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0045 -2.9826 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 -4.3452 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 -3.3391 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -0.5007 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 2.6820 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 2.9911 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -2.7538 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -2.9724 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 -0.9738 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 1.2535 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 4 1 2 0 0 0 0 4 22 1 0 0 0 0 5 4 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 18 2 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 8 2 0 0 0 0 11 24 1 0 0 0 0 12 10 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 14 2 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 12 1 0 0 0 0 17 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. > 2015-07-08 > 6051-98-5 > B3LYP/6-31G* > 3.6302 debye > -729.076619189 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.6214 0.5442 78.2583 0.1845 125.8120 1.8951 166.5063 0.2827 173.4851 0.1066 219.2088 2.6515 270.5113 3.4394 291.0916 0.0028 323.4907 1.5432 370.7769 2.9460 411.6360 0.6013 419.4442 2.4093 478.8597 0.0433 488.0381 5.6055 511.7556 0.7548 541.4292 1.3179 554.5629 0.9391 576.1031 7.3955 634.1062 4.4891 647.5121 0.1756 650.1161 0.0355 705.8125 0.9485 712.2422 16.0968 727.3055 5.0747 752.3617 25.0782 769.6935 26.4543 794.8756 28.0591 807.3219 0.2290 838.4286 1.1658 847.8310 16.6390 867.7509 10.1747 883.0818 16.3701 892.5622 2.2629 942.8159 0.1305 947.7666 17.1505 954.7756 1.9237 975.6373 0.0102 989.9457 0.0002 992.3175 0.1635 1011.7464 17.8696 1050.0837 2.6380 1065.8583 4.0505 1109.9663 9.5376 1133.6999 10.3756 1173.7419 2.4715 1187.4857 4.2485 1194.6138 1.4514 1202.1883 12.1501 1214.5703 1.5270 1243.0347 9.9244 1256.9987 26.4131 1295.1236 27.1119 1330.6975 12.1222 1371.7183 1.9217 1390.8974 10.3703 1407.2829 19.9963 1429.2143 32.6282 1482.1824 7.9377 1493.2074 0.0938 1509.4426 21.5126 1513.5422 15.7124 1572.3522 4.1487 1623.5577 13.4840 1633.0938 31.2777 1646.9268 3.1071 1661.0506 40.1841 1678.7586 9.7379 1803.5185 280.6306 3182.7171 0.5142 3189.2490 5.8192 3189.3798 0.6450 3194.2307 19.9018 3202.2768 11.3539 3209.1221 37.8395 3213.8394 30.6257 3214.3225 8.7624 3231.4189 3.5314 3262.2284 14.0378 > 0.81972 GHz 0.33696 GHz 0.23880 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$