NIST 07011501133D 1 1.00000 -539.67042 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 0999 V2000 3.3272 2.9440 4.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0774 4.0793 3.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 4.7920 2.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 2.2501 3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 2.4166 5.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 2.5577 1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 1.1137 3.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 3.5837 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 1.5883 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4864 4.5864 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 0.7227 2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 0.9117 6.9076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 1.3072 5.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7097 4.4707 4.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8277 5.6436 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 2.0262 5.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 3.2273 6.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 0.6143 4.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 3.6015 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 1.5372 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7137 5.2913 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 -0.1237 2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 0.1991 6.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 1.6881 5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 0.4669 4.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 1 1 0 0 0 0 2 14 1 0 0 0 0 3 2 2 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 4 1 0 0 0 0 6 8 1 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 6 2 0 0 0 0 9 20 1 0 0 0 0 10 3 1 0 0 0 0 10 21 1 0 0 0 0 11 9 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 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 > 13935-44-9 > B3LYP/6-31G* > 1.7989 debye > -539.670422276 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 54.7801 0.3523 78.0408 0.4919 94.7064 7.5962 160.7362 0.5808 166.1064 0.1941 259.3085 12.2334 263.6506 99.7292 297.0175 8.7092 329.5774 2.8974 378.9534 1.1473 405.9067 0.8274 444.0550 7.6795 509.1546 1.9872 519.0192 2.1952 600.5418 0.3308 629.6528 4.9592 679.1830 3.0913 725.2781 1.6125 740.2796 0.7397 757.6309 0.1262 785.4817 82.8836 813.7072 0.8808 825.9697 2.8787 833.5666 2.7797 877.7632 7.0717 899.8679 0.3845 934.7110 0.0232 976.8757 7.3236 987.4826 2.8631 1001.4923 39.0445 1002.7286 2.1437 1017.2856 8.1539 1057.5269 13.3531 1079.7550 94.0579 1100.7393 6.2610 1118.3994 1.6251 1176.3533 3.5086 1201.3670 0.3279 1233.0322 1.2740 1248.7273 36.0230 1269.9931 11.5596 1295.4878 2.6026 1312.1193 5.3926 1324.4083 0.8619 1348.0781 19.4606 1348.6371 10.9633 1403.9682 47.7922 1445.0078 8.9356 1466.2017 12.0143 1500.6353 31.8577 1509.0004 13.1002 1534.6497 5.4665 1553.7737 14.0181 1559.0199 8.0666 1598.4150 7.5163 1626.2444 49.5051 1660.3802 20.8206 2996.5371 48.4031 3034.4992 32.6467 3076.5632 24.5967 3122.9031 13.2920 3150.1341 9.6621 3154.5030 3.3648 3170.0700 33.6954 3187.2368 35.8669 3218.9862 10.6396 3238.9388 20.0342 3254.4524 9.9840 3753.2129 15.7613 > 1.16617 GHz 0.62639 GHz 0.42543 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$