NIST 06241406093D 1 1.00000 -589.26122 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 19 0 0 0 0 0 0 0 0999 V2000 -1.4421 5.6707 2.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 4.6358 2.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 1.6599 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 2.5892 1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -0.3460 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 0.8849 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 1.3111 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9896 0.4664 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -0.7578 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -1.1598 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 2.9067 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 3.5135 0.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 3.3593 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 2.9452 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1794 -0.6399 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 0.7912 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -1.4051 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 -2.1195 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 11 12 2 0 13 2 1 0 9 8 2 0 8 7 1 0 7 4 1 0 4 13 2 0 13 11 1 0 11 3 1 0 3 6 1 0 7 6 2 0 6 5 1 0 5 10 2 0 9 10 1 0 4 14 1 0 5 15 1 0 8 16 1 0 9 17 1 0 10 18 1 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. > 2014-06-24 > 15119-34-3 > B3LYP/6-31G* > 7.9101 debye > -589.261221058 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 73.6766 0.2449 100.2354 1.6243 134.4822 2.6353 213.3177 7.0225 266.8626 2.1529 305.1731 1.0575 371.4103 0.6399 384.9537 2.1812 450.1054 2.7493 453.4626 2.0880 464.1817 2.3761 530.5500 0.2234 563.6993 0.1129 594.9377 6.9729 639.9571 3.1647 659.9818 4.2004 743.0322 0.1265 750.2056 0.9902 758.7844 29.5128 775.0068 39.2851 868.8248 1.2918 878.8074 2.9275 930.6329 10.6905 949.9006 1.1755 972.9418 14.7566 994.6513 0.0028 1033.8387 89.2827 1058.5558 9.3503 1150.3583 7.7291 1182.5889 4.1379 1205.4344 33.6829 1259.2440 12.0014 1284.9964 21.9609 1323.8339 37.0225 1384.8075 1.7198 1397.4241 6.7539 1497.4318 26.4509 1532.2194 11.2786 1612.1849 74.0891 1661.7433 5.1105 1667.4982 150.5720 1851.6992 467.2102 2352.8501 17.8493 3195.8405 1.2476 3205.5821 2.7672 3207.0960 6.5777 3221.0919 13.5580 3232.0740 3.3874 > 1.97865 GHz 0.55914 GHz 0.43595 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$