NIST 07021505213D 1 1.00000 -581.58321 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 32 0 0 0 0 0 0 0 0999 V2000 0.9236 3.6391 4.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8783 2.5874 3.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 3.0740 3.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 2.0091 2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 2.4551 2.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8212 2.8486 2.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2299 3.3092 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3475 4.6977 2.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0169 2.7585 3.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2760 1.3671 3.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1840 0.9398 4.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7575 5.5174 1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5949 5.6080 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 3.9259 5.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 3.2633 4.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 4.5490 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 2.2968 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 1.6757 4.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 3.3556 4.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 3.9815 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 1.7228 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2252 1.0965 3.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6505 3.0147 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7575 1.1765 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3333 0.8002 3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4122 -0.1292 4.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 1.1250 5.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1238 1.5004 4.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 5.1704 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6756 6.5050 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1443 6.3286 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6113 5.9414 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 4.6465 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 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. > 2015-07-02 > 18232-30-9 > B3LYP/6-31G* > 2.7170 debye > -581.583208749 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.9960 0.1332 16.5603 0.2787 40.4223 0.4397 50.4032 0.3276 67.4725 2.4809 74.1067 0.6869 95.9971 0.9191 115.5087 0.1067 132.6169 1.3367 151.8194 1.3633 171.8635 1.0286 231.0248 0.3159 245.9137 0.1023 254.1953 0.6652 266.9489 0.7097 292.6145 1.2056 334.8297 6.5259 355.2665 1.6569 394.7795 5.9726 406.9992 3.0753 465.3812 2.2572 501.6060 2.0601 595.5706 2.3320 619.1051 0.4032 742.0374 3.3058 800.5674 0.2060 811.4571 3.9718 827.9856 24.5889 844.5461 25.3839 882.0457 1.0579 915.0257 6.1893 937.9766 1.5128 944.2007 0.4422 1006.2613 6.3234 1037.3708 23.5160 1053.2166 20.3176 1065.1719 1.4430 1103.1884 51.8201 1126.9371 56.3351 1135.8225 145.3565 1143.9993 306.5061 1145.8737 1.7828 1162.9814 79.0282 1170.1694 27.8745 1201.4339 8.1862 1223.7747 48.4868 1255.4973 0.0718 1292.1887 16.3527 1313.1982 2.4178 1327.7034 0.7993 1341.5535 21.9209 1343.6407 0.1981 1375.9060 23.6283 1378.9478 50.3232 1388.4046 87.7260 1417.3574 1.8456 1423.8262 8.5235 1428.5219 3.6429 1440.7225 19.6538 1442.4010 1.6467 1458.8517 9.1044 1503.6727 1.3938 1513.9367 4.4467 1517.5150 0.7538 1519.0260 3.2425 1523.5769 0.9968 1527.8306 0.9057 1529.5098 5.9971 1531.5233 2.9702 1540.5002 2.5547 1541.3109 3.9402 1559.2401 1.7512 2349.9259 41.4454 2925.5217 58.5953 2985.3246 59.3981 3021.4955 3.9445 3025.0475 36.1048 3032.5556 28.6059 3034.7742 44.0311 3043.1765 16.7622 3047.5630 34.1309 3050.1023 31.8314 3052.1429 1.4992 3053.4157 18.1295 3060.6316 20.9139 3090.1907 28.1531 3099.8511 7.1512 3110.3962 66.7046 3114.6969 42.0826 3119.9809 47.4386 3130.8957 26.9595 3133.9479 40.1429 3138.5783 28.2877 > 0.87213 GHz 0.30080 GHz 0.23870 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$