NIST 07011518443D 1 1.00000 -539.92517 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 0.6917 2.9304 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 2.7575 -0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 3.3720 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 2.5804 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 4.7744 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 3.1351 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 5.5270 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 5.3385 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4881 2.2483 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 4.5287 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 1.7900 2.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6374 0.8999 3.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 2.5558 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 3.9791 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 2.3362 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 1.5025 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 6.4642 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4286 6.4230 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4308 2.7819 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 1.3605 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 4.9940 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 1.2535 3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4257 2.6758 3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -0.0064 2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5894 1.4265 3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5835 0.5865 4.3625 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 3 5 1 0 0 0 0 4 3 2 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 4 1 0 0 0 0 6 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 6 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 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. > 2015-07-01 > 2785-87-7 > B3LYP/6-31G* > 2.1106 debye > -539.925174281 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.3173 0.1033 64.0274 2.8033 87.0056 0.3132 91.7298 1.4560 141.7647 1.5933 170.9195 1.2909 217.1428 2.1950 244.5109 0.0629 283.0400 0.4328 300.1261 3.5075 304.5401 1.1281 340.2862 14.0661 343.4152 95.0022 396.9384 4.5240 459.1314 2.7696 489.8961 2.2705 544.5470 12.7843 600.6676 4.5937 658.3433 5.3627 725.8602 0.4462 749.5627 0.9397 754.4104 6.1531 794.9914 23.8759 810.6498 19.0029 885.1367 2.8923 890.5895 6.8426 915.0220 1.1867 920.4327 1.8549 950.0390 11.3704 1048.1726 1.5867 1059.0919 62.1382 1102.1680 12.7972 1120.3399 7.3747 1146.7070 63.1756 1185.7828 2.4273 1186.1109 13.0458 1205.2836 99.1875 1225.0974 4.4063 1263.4103 2.0667 1280.4960 62.5472 1313.3152 6.9992 1327.0621 162.8302 1331.9071 70.5843 1344.3555 13.3434 1381.5468 69.0585 1401.5017 0.8930 1441.7501 0.6943 1469.0601 19.5295 1503.9712 4.0302 1513.8091 0.3988 1515.7699 6.0557 1523.8126 0.0707 1529.5833 5.7075 1539.6104 3.9398 1542.0314 7.3481 1563.4791 130.5130 1649.0219 15.9580 1668.8765 6.1852 3028.7055 11.3453 3032.8920 64.8606 3039.2867 20.5725 3042.4832 73.4962 3057.0746 0.7497 3078.6075 17.8256 3107.3988 62.1018 3112.0742 40.5455 3113.7258 37.3478 3152.4035 26.7617 3158.9422 22.3945 3188.0169 19.4209 3194.7579 4.4927 3751.5738 44.1197 > 1.79934 GHz 0.47626 GHz 0.40078 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$