NIST 07021513103D 1 1.00000 -1646.96767 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 54 57 0 0 0 0 0 0 0 0999 V2000 -2.5359 -4.0117 2.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 -3.7949 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 -4.8542 1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1782 -6.1548 1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 -6.3857 1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 -5.3259 2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -0.5779 2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 -0.7265 3.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -1.9766 4.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -3.0406 3.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -2.8833 2.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 -1.6286 2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 1.0685 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 2.1207 -2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 2.3902 -3.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 1.6000 -3.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 0.5472 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 0.2541 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 5.5824 3.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 4.5416 2.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 3.8497 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 4.1595 1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 5.2131 2.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 5.9198 3.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 2.8379 0.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 1.5139 1.1678 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 0.7593 -0.2477 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 1.7037 1.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 0.6602 1.8642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -0.8719 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 3.3851 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 -2.7908 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 -4.6636 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 -6.9808 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 -7.3929 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 -5.5135 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 0.1100 3.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 -2.1144 4.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -3.9949 4.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 -1.4644 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 2.7097 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 3.2105 -3.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 1.8000 -3.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 -0.0661 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 6.1267 3.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 4.2554 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9021 5.4780 2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 6.7315 3.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -1.5538 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 -1.4486 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 -0.4846 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 2.3178 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 3.7545 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 3.4682 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 32 1 0 0 0 0 3 2 2 0 0 0 0 3 33 1 0 0 0 0 4 3 1 0 0 0 0 4 34 1 0 0 0 0 5 4 2 0 0 0 0 5 35 1 0 0 0 0 6 5 1 0 0 0 0 6 36 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 37 1 0 0 0 0 9 8 2 0 0 0 0 9 38 1 0 0 0 0 10 9 1 0 0 0 0 10 39 1 0 0 0 0 11 1 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 12 40 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 41 1 0 0 0 0 15 14 2 0 0 0 0 15 42 1 0 0 0 0 16 15 1 0 0 0 0 16 43 1 0 0 0 0 17 16 2 0 0 0 0 17 44 1 0 0 0 0 18 30 1 0 0 0 0 18 17 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 31 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 26 25 1 6 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 13 1 0 0 0 0 29 7 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 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. > 2015-07-02 > 116402-00-7 > B3LYP/6-31G* > 1.3162 debye > -1646.96766585 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.6364 0.0042 15.7043 0.1517 16.7188 0.2198 22.1005 0.1382 24.3174 0.1312 34.5680 0.2945 51.5686 0.0483 67.7823 0.2886 85.0356 0.1230 95.9077 1.9534 99.5800 0.3879 125.2745 1.6194 127.9363 1.5319 148.2183 0.3946 155.2009 0.4353 170.1419 0.9055 192.1115 2.3568 192.2383 1.7006 220.3626 5.6637 248.1681 0.9904 253.0271 5.5926 270.4851 3.1266 281.6295 0.9108 308.7462 0.6867 329.5880 1.4361 338.3987 1.8300 351.7707 1.0256 397.1504 13.7448 412.7195 11.4325 419.4351 0.2835 449.6216 6.4447 455.0058 3.8413 461.5509 13.6226 473.4655 27.8975 483.5180 14.3011 493.9043 15.8590 521.4006 23.8613 534.1555 37.9576 536.4831 23.0389 558.9446 5.2946 564.0175 2.6661 582.4256 33.3534 604.5960 13.7269 609.6653 9.8718 628.7624 4.3261 632.3346 8.2712 638.3735 8.0710 706.9335 5.7138 710.6032 4.2171 714.4705 26.5789 719.0405 5.7134 725.9748 4.6450 736.0081 4.0006 746.3645 9.0973 775.3112 45.1160 777.0201 31.5444 778.0337 42.6760 799.1005 8.3973 811.0540 10.8549 821.5487 50.7711 827.8828 100.4238 861.0674 1.3767 874.2607 0.8704 875.5174 1.4639 899.1554 9.1142 917.3679 0.8617 931.9122 44.0090 934.7572 48.5325 941.8634 63.5509 946.4693 9.5992 958.2170 601.1810 962.0811 532.5876 970.9035 22.8312 979.7914 2.4385 980.0030 11.8990 980.6902 1.6988 996.7540 0.1407 1015.5766 1.8160 1020.2192 3.3406 1020.8716 1.9150 1022.4572 4.0311 1053.8490 16.7828 1073.4691 9.6079 1075.3770 12.9063 1077.7615 13.8941 1078.0762 6.0635 1079.2864 4.1915 1114.0591 5.0686 1124.2172 10.1067 1134.8472 192.3361 1140.6207 58.1428 1191.4508 68.7513 1193.1306 193.8054 1193.8502 10.1723 1194.2756 25.3145 1196.7032 164.5415 1204.7629 57.1310 1218.7791 2.2335 1220.7060 33.6064 1251.9551 119.1532 1261.2142 43.2494 1296.0434 97.2243 1306.9443 36.9144 1316.6785 1.2673 1318.4228 17.5262 1320.5980 13.2396 1342.0544 0.9002 1350.9482 1.0644 1351.6418 0.6740 1356.8161 1.1697 1373.1266 0.5996 1445.8180 1.3920 1446.0809 1.1925 1466.7218 31.4448 1489.0399 27.5739 1490.3828 8.5958 1502.2640 3.0747 1511.2636 3.3074 1512.6774 5.8373 1527.3361 34.8184 1527.5387 69.1411 1530.6604 7.3323 1540.8743 125.7818 1543.5360 47.1393 1552.0646 2.5943 1626.7297 61.6937 1640.9575 18.5302 1641.9003 18.6142 1643.1298 4.1442 1661.7327 15.3672 1663.3876 16.2581 1663.8180 35.6277 1665.6514 3.0614 3053.8272 19.0614 3055.6580 16.1847 3109.7734 12.2643 3114.8845 7.5821 3134.1325 24.1129 3134.6520 16.1580 3181.6261 4.4033 3182.6804 5.7648 3183.5322 4.3415 3187.9334 1.7360 3194.0037 16.4036 3196.0013 15.8512 3196.1249 13.8051 3197.9375 12.9026 3203.5390 26.0968 3209.5180 31.1262 3210.4021 27.9465 3211.1492 21.4048 3212.7375 19.2099 3223.4104 1.4291 3225.9579 4.2682 3238.4465 0.2549 3244.9550 0.2222 > 0.16779 GHz 0.08462 GHz 0.06637 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$