NIST 07081520033D 1 1.00000 -1020.40380 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 38 0 0 0 0 0 0 0 0999 V2000 -0.1166 0.6202 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 1.4154 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 2.9342 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 3.7370 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 5.2560 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 6.0533 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 7.5734 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 8.3471 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 10.1584 0.0617 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 10.7669 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 12.2971 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3755 12.8363 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4365 14.3487 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7189 14.7921 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4905 15.1010 0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 -0.4595 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 0.8345 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 0.8719 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 1.1531 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 1.1160 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 3.1968 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 3.2336 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 3.4729 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 3.4363 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 5.5221 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 5.5578 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 5.7880 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 5.7517 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 7.8441 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 7.8794 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 8.1080 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 8.0689 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 10.3553 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3866 10.3969 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3640 12.7011 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4597 12.6600 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 12.4609 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8879 12.5003 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6672 15.7662 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 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. > 2015-07-08 > 116346-23-7 > B3LYP/6-31G* > 3.0226 debye > -1020.40379591 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.9732 0.1669 26.1907 0.1818 31.6044 0.0092 39.9943 0.0930 47.1331 1.1216 67.7212 0.0599 75.4060 0.0340 87.9519 0.0976 101.9374 0.4438 116.8777 0.4574 118.0416 0.3617 132.2092 0.0086 146.8466 0.2348 156.2628 0.1431 166.2152 0.0192 192.5397 0.7357 253.4903 0.0005 272.9680 0.0730 284.7078 3.7849 344.4017 1.3667 373.6979 0.3259 455.5110 1.8876 488.9423 9.2265 490.8793 17.3812 523.1263 20.0855 629.3669 32.4439 677.8483 94.2577 739.1928 4.9222 743.9756 0.1931 755.5020 1.0218 757.0155 10.4112 762.9455 7.6752 769.8313 3.1471 805.7338 0.2564 862.1803 3.0189 875.5556 0.2024 896.8594 7.7295 906.5076 1.7500 954.9023 0.0010 998.0412 0.9606 1020.8615 0.7453 1032.5193 0.1431 1046.2887 19.7283 1053.1100 2.3313 1058.0732 3.2738 1067.1836 3.3521 1071.4785 0.0957 1073.9771 5.5684 1079.6353 6.7284 1103.1886 0.7035 1146.9429 1.8019 1164.5706 284.1641 1165.8484 4.9842 1227.1545 0.0450 1238.6366 7.6527 1264.1186 1.8837 1264.4245 1.8064 1285.7700 5.9691 1295.3609 0.4175 1305.6622 0.0077 1320.4222 13.3956 1333.0134 11.4061 1336.1359 0.2146 1340.5668 0.1185 1341.1563 0.2184 1353.0539 0.0224 1354.1951 0.1004 1373.4408 15.6880 1385.6220 59.9864 1408.2535 1.7525 1425.1138 0.3260 1428.0310 0.4524 1438.6428 45.1833 1445.1844 1.0701 1491.4895 14.1791 1511.6437 8.3549 1514.2899 0.3613 1515.0922 0.6458 1517.8865 0.5012 1519.8781 1.5495 1524.0585 0.8741 1530.2727 4.7748 1531.4975 5.7829 1532.5422 0.5792 1540.0527 0.4508 1545.0575 4.1704 1849.4749 241.0036 3011.3987 0.1995 3013.4835 2.0236 3016.3734 0.0378 3023.3079 11.8372 3029.0976 105.0013 3031.9389 0.0287 3037.0597 23.9685 3037.6046 1.9744 3037.7090 2.3447 3042.0333 40.9246 3045.8980 71.8639 3046.4590 2.9819 3047.6791 16.7443 3060.4301 0.0210 3070.7155 41.5194 3075.0410 15.6842 3076.3718 6.3039 3077.1230 52.0841 3079.4365 25.8746 3097.3239 71.6924 3106.4816 70.0366 3111.1173 45.0571 3120.1030 25.3743 3686.4936 46.1547 > 3.94764 GHz 0.07813 GHz 0.07702 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$