NIST 07011511033D 1 1.00000 -622.21817 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 37 0 0 0 0 0 0 0 0999 V2000 5.6103 1.1682 2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 1.1589 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 1.2818 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1552 1.0724 2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 1.2426 1.9592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 1.3968 0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4848 1.0620 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0203 1.3524 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7159 0.9871 2.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 1.2891 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0457 0.9775 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2777 0.9095 2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6078 0.9016 1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8326 0.8361 2.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5775 2.0022 2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 0.2604 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9293 0.3164 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9891 2.0629 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0865 0.1661 2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1473 1.9202 2.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5496 1.9650 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4953 0.2108 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 0.5378 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 2.2942 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6507 0.0843 3.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7041 1.8390 3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 1.3704 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 2.1077 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 0.3423 2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0594 0.1235 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1087 1.8784 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2643 1.7635 3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2163 0.0083 3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6224 0.0475 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6690 1.8017 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8182 -0.0715 3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7656 0.8330 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8637 1.6959 3.4003 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 15 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 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 > 110-38-3 > B3LYP/6-31G* > 1.6998 debye > -622.218168489 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.0106 0.0082 30.1607 0.3276 33.4451 0.2001 54.3047 0.2031 66.3201 0.1086 70.3241 0.0513 87.7838 0.3426 107.1054 0.1497 122.0941 0.1930 149.0251 2.4401 154.9496 1.1866 163.2427 0.5631 170.0237 1.2394 174.4049 0.1930 237.0013 4.5059 248.7649 0.0119 268.7980 0.9417 322.0561 5.9827 342.4440 0.6607 383.5948 9.2087 431.7934 0.6683 486.0429 0.9754 513.9370 1.7329 581.1906 2.9980 719.0516 3.9951 738.4506 5.6078 739.8869 1.4635 751.5542 2.2396 785.0976 0.3640 818.1751 0.7164 839.9035 2.3052 887.1456 7.3496 904.5735 1.6093 907.2634 0.3108 948.6170 3.2530 980.3152 1.1560 1003.0358 0.2522 1015.1539 0.1987 1042.7540 6.2632 1048.1698 0.0791 1059.5400 23.4258 1068.7892 1.8071 1073.0725 1.7176 1073.9044 4.4556 1097.4771 17.5755 1146.5608 4.6708 1147.8619 1.2634 1151.8054 10.4945 1193.3251 4.3374 1207.0835 409.5018 1226.6019 0.0459 1252.4460 44.2356 1259.1672 0.4077 1294.7847 70.0471 1297.3116 3.8586 1305.6251 0.5395 1328.3825 0.4282 1335.6415 41.6579 1340.3900 0.0505 1344.6390 0.5350 1354.9207 0.0386 1355.8590 0.0662 1373.4491 51.7617 1402.1055 15.6581 1415.3172 0.2983 1425.8113 11.8125 1427.4198 1.8289 1432.9592 21.7825 1441.9437 1.1704 1452.5007 3.6894 1492.2106 11.3973 1514.0099 0.1545 1514.5516 0.3220 1517.1991 5.3576 1517.2582 0.3650 1519.2278 0.5405 1525.9811 1.5158 1527.4779 2.3436 1530.0082 5.7550 1533.8960 1.2396 1540.8456 0.5636 1545.6174 4.3548 1547.2603 5.0732 1821.7799 190.3187 3010.0898 2.8519 3010.7942 0.0250 3013.5649 3.9221 3016.4253 0.2605 3024.1109 20.3311 3029.2320 141.0810 3031.3999 0.4700 3033.6216 1.0986 3039.1081 1.8739 3041.3206 43.9114 3042.3018 4.6181 3051.2026 2.8265 3055.0807 41.2452 3061.0547 18.8859 3063.7113 0.2591 3070.2398 12.9585 3071.9922 19.2749 3075.4813 123.4938 3097.8782 65.3889 3105.8142 71.7184 3109.5232 8.2295 3110.4662 45.4155 3131.5380 27.4487 3140.4728 41.0875 > 4.32128 GHz 0.11374 GHz 0.11166 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$