NIST 07011500453D 1 1.00000 -427.80032 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 25 0 0 0 0 0 0 0 0999 V2000 2.2880 1.9308 3.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 1.0522 5.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 1.6794 2.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 1.3092 6.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0511 2.6587 1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 2.3014 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0990 1.8352 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 2.5637 1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5554 3.4252 2.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3549 2.2960 2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 2.9896 4.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 1.7616 3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 1.2225 5.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 -0.0059 4.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 0.6221 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 1.8408 3.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 1.1140 5.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 0.6676 6.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 2.3510 6.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1668 3.6851 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 1.2514 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 2.9099 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0578 0.7958 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 2.4045 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 3.6224 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1487 1.5213 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 10 26 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 > 18829-56-6 > B3LYP/6-31G* > 3.1322 debye > -427.800321256 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.9719 1.0575 53.6873 3.4595 55.0149 1.3997 97.5706 1.0359 126.6732 0.2309 139.1480 0.1383 163.0596 1.6449 202.9649 2.3550 231.1450 5.0538 247.5167 0.0032 284.3922 2.6137 341.8902 0.1283 383.7118 3.5549 411.6501 0.2747 502.8431 1.0131 727.9576 39.7374 740.4228 2.6220 760.4769 2.5908 794.0491 0.7216 853.3693 1.0206 887.7886 3.2678 904.0546 3.0340 955.5149 6.7968 970.3062 37.8823 1017.9069 4.0167 1029.5706 24.3382 1037.5233 2.0036 1041.2396 1.0849 1055.1825 2.8196 1072.0015 0.2819 1087.9052 1.5384 1138.8438 2.4001 1178.0737 4.8879 1223.2961 0.3688 1246.7229 0.5437 1290.2937 5.4903 1305.6811 4.0704 1324.8112 13.0094 1334.2396 0.9949 1347.6042 0.4932 1352.2639 0.7902 1365.6175 1.2589 1388.7156 20.7996 1413.4859 7.8399 1427.8690 1.7574 1441.8385 2.1864 1450.4892 6.3189 1504.4261 9.8680 1514.6975 0.4520 1515.8104 0.2462 1522.1097 0.8241 1529.7039 5.7639 1533.7782 0.5457 1543.3343 3.1465 1692.2421 204.5301 1800.6069 100.4087 2917.4328 192.3252 3013.1426 4.1113 3016.2184 13.1142 3019.6496 10.8784 3028.3887 20.0726 3033.7063 64.3077 3038.2505 16.3310 3041.8724 46.7225 3052.0655 1.1117 3063.7588 13.8621 3071.4816 13.9150 3083.3617 99.3155 3106.3577 70.0282 3111.6089 41.8828 3156.8713 3.3067 3170.8566 18.0762 > 2.17582 GHz 0.41918 GHz 0.37350 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$