NIST 07011508573D 1 1.00000 -385.11248 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 6.7530 2.1190 1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 2.7957 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 1.9518 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 3.9549 0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 2.5495 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 0.5308 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8599 1.9817 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 2.7945 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4837 2.7556 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 3.5878 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 0.0091 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -0.0362 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 0.5012 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 2.0041 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 0.9318 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 2.3954 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 2.7629 2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 3.8459 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 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 > 16957-70-3 > B3LYP/6-31G* > 1.7796 debye > -385.112478603 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 47.6034 0.8934 72.6348 0.6379 122.0512 0.1040 156.6147 0.0784 193.9500 0.3647 261.1841 0.4400 323.6757 0.1994 334.6322 2.7598 408.0457 8.4964 463.1351 3.7825 521.8933 5.6461 623.7335 26.0022 634.9533 64.2915 748.5805 44.8174 770.0545 57.9356 822.6790 2.3546 911.4993 1.4004 955.0923 4.4413 1002.3253 8.4107 1050.2786 52.9887 1081.8780 0.2046 1102.2014 16.9142 1112.9128 94.8003 1190.7574 196.1280 1227.0838 85.6700 1300.8610 0.2554 1346.5883 0.9326 1382.8235 80.1837 1410.8463 12.3423 1437.4296 1.0206 1451.9344 6.6357 1507.6488 3.5991 1511.7883 5.9588 1523.0322 4.4850 1528.4830 6.4197 1537.2316 3.8412 1718.0070 78.2452 1817.8085 201.5590 3023.9671 21.2706 3052.1572 33.3305 3058.9165 13.9626 3095.1056 8.8235 3108.8165 13.8721 3122.8568 37.2367 3126.1567 34.3800 3150.4232 25.7623 3169.4454 5.0394 3696.1837 60.3993 > 3.81404 GHz 1.11131 GHz 0.91041 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$