NIST 06181211523D 1 1.00000 -384.86420 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 1.0509 -0.0769 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 -1.0705 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 0.8326 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 0.3843 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 1.2505 2.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 2.5785 2.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 3.0340 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 2.1691 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 0.1787 -0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 -1.7064 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 -1.2286 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 -0.6552 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 0.8848 3.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4813 3.2509 3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 4.0669 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 2.5411 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 0.6379 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 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. > 2012-06-18 > 4383-15-7 > B3LYP/6-31G* > 2.1296 debye > -384.864201570 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 83.5904 0.4102 148.6136 0.8565 218.8603 2.5452 361.6541 1.2363 389.9784 3.7456 400.6709 96.7372 426.9706 28.0080 513.8219 4.1688 570.0991 8.9922 626.3255 5.4597 638.1528 6.2726 714.7304 19.7842 734.2951 11.2084 762.8884 3.9111 787.3992 29.3375 843.9019 53.3487 866.5765 0.1561 936.6003 2.6757 975.0830 0.3742 980.4383 37.4199 999.5052 0.1918 1016.4619 0.2940 1055.6943 3.5795 1113.7219 5.8639 1130.3262 0.5433 1194.1189 0.1105 1214.9167 0.4740 1275.0245 86.9008 1330.8350 42.0147 1362.1081 123.5483 1367.5317 0.7303 1451.5978 19.0271 1492.7611 8.1771 1543.7001 11.7122 1634.0484 3.3571 1662.6210 2.2829 1731.0612 49.2903 3183.1578 1.9558 3190.1350 2.0618 3197.4270 1.0361 3199.4401 18.5078 3207.8046 27.9210 3214.6262 11.0079 3286.0303 5.6363 3736.6649 27.1803 > 3.71037 GHz 1.19775 GHz 0.93900 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$