NIST 06221412553D 1 1.00000 -669.30225 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 0.7527 -3.1636 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -3.2220 1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7777 3.8950 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 2.5194 -1.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -2.1778 2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -0.8639 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -1.0307 0.7628 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 0.1835 2.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8388 1.7267 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 0.3748 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9805 2.1674 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9602 -0.5108 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 -0.0734 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 1.2752 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -4.0068 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -3.2576 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 -2.2273 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 4.3337 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 4.3946 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0753 4.0437 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -1.9465 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 -2.5358 3.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -1.9859 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 0.0397 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9719 3.2064 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 -1.5574 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 1.6181 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 3 4 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 2 0 7 13 1 0 9 10 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 11 1 0 9 11 2 0 1 15 1 0 1 16 1 0 1 17 1 0 3 18 1 0 3 19 1 0 3 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 10 24 1 0 11 25 1 0 12 26 1 0 14 27 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. > 2014-06-22 > U307259 > B3LYP/6-31G* > 1.7986 debye > -669.302249282 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 33.7645 1.4482 47.2195 0.3909 81.6712 0.9419 87.8200 11.8773 109.0289 1.7543 121.8801 0.7740 169.4943 5.1425 186.7554 1.3755 218.8340 9.2736 260.7212 0.5165 268.5426 4.1373 330.1499 0.2787 387.5677 1.3089 399.4833 1.9404 426.3331 0.6876 437.9605 28.2264 504.5009 18.4278 529.9541 16.1645 535.3639 5.7233 577.7401 8.4322 643.7052 3.7282 652.1233 0.9444 701.9735 48.2793 723.0175 11.1589 795.4854 28.9349 823.9409 5.6020 845.3881 55.9876 875.5490 2.5260 938.1509 0.0170 948.7209 19.6264 965.3610 1.4004 971.8334 8.3022 1031.0040 0.0650 1040.1110 8.7997 1082.1838 58.7582 1136.5526 134.2430 1148.3711 6.8280 1186.6570 0.8143 1187.9350 4.5965 1208.0441 11.9172 1219.2909 11.0476 1224.6623 51.7567 1241.6028 12.0133 1275.3470 97.8396 1296.8749 264.2655 1309.8926 11.6434 1345.3814 13.3342 1371.9386 14.9050 1381.2782 28.6774 1460.7289 46.5222 1490.3413 6.8286 1500.9642 36.1914 1509.4834 0.0415 1517.7331 5.2595 1520.9943 5.2976 1534.8636 1.8509 1535.9970 55.0020 1564.8884 75.9449 1580.8084 566.4295 1646.8435 28.8046 1679.4307 11.3245 1785.2297 246.8850 3014.6544 45.7395 3023.1726 60.2749 3051.6400 32.7062 3070.1452 53.7275 3080.8186 45.6143 3103.5201 14.1641 3147.2350 24.0419 3155.4322 29.3344 3174.2353 17.5700 3216.9884 7.4293 3222.2306 11.6347 3265.7401 3.2084 3567.7116 58.6128 > 1.93598 GHz 0.28069 GHz 0.25341 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$