NIST 06281210073D 1 1.00000 -310.78275 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 1.3738 0.7891 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 0.2658 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 -0.9055 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8744 -0.7797 2.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 -2.1729 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -3.4031 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 0.8360 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 0.5481 -1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 1.6429 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 0.3791 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 0.1619 2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -1.6067 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 -2.0674 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2817 -3.5739 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -4.2858 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 1.5738 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 -0.1621 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 1.0292 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 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. > 2012-06-28 > 3642-21-5 > B3LYP/6-31G* > 0.1305 debye > -310.782752514 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 57.4221 0.0109 90.8375 0.0827 159.8377 0.3631 177.4751 0.2748 220.3074 0.9400 303.1982 0.1018 312.3654 1.2362 456.0987 0.2002 469.0166 5.7591 506.5314 7.3146 595.4515 2.9812 680.0147 0.5122 728.1964 2.1570 765.1636 3.1552 788.0459 3.8821 790.1429 1.1356 903.0081 2.1209 927.7462 39.3938 931.5699 21.7966 934.0275 57.5004 937.0073 19.2725 964.3969 0.8806 1034.6510 17.3844 1039.4179 6.0259 1069.7589 6.0149 1103.0415 6.9679 1207.7520 6.2720 1335.8870 0.7765 1340.7658 0.2806 1346.2160 0.7248 1437.7045 2.3548 1464.0706 5.5293 1477.5760 7.3002 1483.5663 1.5284 1670.9616 13.5728 1681.2800 3.6240 1709.4108 2.1887 1715.4701 1.4775 3154.0061 12.7116 3163.9556 8.1938 3164.8498 14.4807 3169.8426 8.8554 3172.9642 4.0070 3175.7970 5.7570 3245.6261 16.0146 3251.6618 2.8349 3252.5058 26.4501 3253.5579 5.4742 > 2.77325 GHz 1.56228 GHz 1.26398 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$