NIST 06211423333D 1 1.00000 -653.22023 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 6.4414 1.7928 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 2.0406 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.0501 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 -0.2154 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9398 -0.4586 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8854 0.5356 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2196 0.2895 -0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4289 2.6895 -1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -1.6438 0.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 -2.7259 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0486 3.9778 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 1.2626 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 2.3822 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 3.7397 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7322 2.9942 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8519 -0.9895 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2987 -0.6320 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -3.5509 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 -2.4702 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 -3.0291 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 4.5268 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4974 3.9315 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 4.5030 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 0.3607 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 2.2972 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 4.4417 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 4.1788 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 3.6993 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 1 8 1 0 5 9 1 0 9 10 1 0 8 11 1 0 3 12 1 0 12 13 2 0 13 14 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 2 15 1 0 4 16 1 0 7 17 1 0 10 18 1 0 10 19 1 0 10 20 1 0 11 21 1 0 11 22 1 0 11 23 1 0 12 24 1 0 13 25 1 0 14 26 1 0 14 27 1 0 14 28 1 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. > 2014-06-21 > R88489 > B3LYP/6-31G* > 1.9573 debye > -653.220234088 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 38.6623 0.0921 52.1613 7.5415 85.8497 0.2336 100.9701 0.1125 128.7610 1.0792 168.2733 1.2643 177.2521 0.3323 189.3837 2.7225 205.7327 0.3633 244.8046 1.0513 254.6183 0.8186 284.5583 3.4038 302.1661 0.1668 346.0102 1.0457 366.8981 0.6002 371.7606 4.8831 430.5314 0.6931 449.8000 48.1581 457.5396 63.6275 538.3346 1.4481 546.7136 0.5820 580.8032 0.5640 604.3121 12.1830 635.2231 21.3092 681.9785 0.5764 738.0778 17.6893 752.9443 6.7718 816.9412 17.4505 836.9101 12.7351 854.9103 43.1485 921.9052 18.9507 947.7492 2.1882 997.6438 2.4918 1002.1409 0.3052 1070.7321 4.5112 1090.8932 5.4404 1106.9635 7.4272 1167.5419 310.1342 1184.5349 1.0128 1185.9407 11.1191 1186.8020 9.8763 1221.5472 21.6399 1225.5586 6.1759 1260.8887 334.1902 1289.5218 65.7561 1293.3921 6.9296 1333.4215 15.7173 1365.3155 198.9842 1425.2611 28.6833 1429.0876 47.5864 1457.1474 31.6792 1476.1645 107.9695 1506.9305 6.0778 1508.8609 8.9445 1517.5496 5.5317 1518.5690 1.7969 1520.2705 3.0927 1522.2205 15.9222 1534.3738 27.8787 1535.8721 51.5790 1564.3805 170.5495 1649.1411 8.5387 1661.0440 114.4590 1720.0090 4.6850 3020.7868 43.6142 3024.8605 44.0446 3031.6038 49.8967 3077.4215 11.0744 3077.7991 64.1552 3092.3132 39.4953 3127.2438 6.1076 3136.2927 6.4915 3155.2811 31.3744 3158.3722 29.1198 3159.8899 50.0275 3216.8183 8.0229 3252.4999 4.1626 3703.0364 104.9866 > 0.79779 GHz 0.53768 GHz 0.33039 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$