NIST 07141409313D 1 1.00000 -824.16899 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 36 0 0 0 0 0 0 0 0999 V2000 3.0847 0.0485 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 0.5630 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 1.6890 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 2.0099 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 1.3231 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 1.2787 1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 2.2857 2.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0267 0.1598 1.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 1.0079 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 0.8509 -0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 0.8371 1.7601 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 1.0917 -1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 2.5578 -2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 3.0404 -3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 4.3772 -3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 5.2476 -2.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 4.7737 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 3.4361 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 -0.4477 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -0.6703 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 -0.2228 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 0.9726 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1115 2.5830 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 3.0854 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 1.5759 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 1.9576 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 2.0264 3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 3.1388 2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 0.6393 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 0.5408 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 2.3673 -3.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 4.7384 -4.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 6.2898 -3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 5.4469 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 3.0677 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 5 9 1 0 5 4 1 0 9 10 1 0 1 5 1 0 9 11 2 0 2 1 1 0 10 12 1 0 3 6 1 0 12 13 1 0 6 7 1 0 3 2 1 0 6 8 2 0 4 3 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 13 18 2 0 1 19 1 0 1 20 1 0 2 21 1 0 2 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 5 26 1 0 7 27 1 0 7 28 1 0 12 29 1 0 12 30 1 0 14 31 1 0 15 32 1 0 16 33 1 0 17 34 1 0 18 35 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. > 2014-07-14 > B6010451 > B3LYP/6-31G* > 5.1842 debye > -824.168988020 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.4706 0.4348 27.6158 7.7118 30.2386 1.5750 36.4897 0.4166 47.1924 1.8849 59.1508 2.4365 122.5996 2.4008 157.6078 2.7262 175.1759 2.2100 199.4760 2.0244 249.4003 3.6141 291.2210 5.3257 308.4186 4.2170 321.8805 246.2014 336.4168 3.8694 351.0111 3.5628 412.4450 2.1536 416.1274 0.3962 449.4715 1.3220 471.3362 4.0912 541.4900 12.5496 563.3178 21.7504 582.2485 4.4761 600.5038 11.6647 633.2276 0.3624 638.9527 4.1981 666.2398 8.2100 711.2045 2.6051 716.5360 36.3746 742.8496 9.1885 755.0977 27.6313 776.5301 6.3378 820.1743 1.3437 839.2507 1.2959 866.0499 0.3885 882.5774 11.6651 921.7739 1.0124 941.5381 5.9139 953.7216 5.5807 971.4888 1.2374 974.1338 0.0586 990.9431 3.4487 1000.4507 0.0947 1016.2540 5.4467 1024.4141 10.4832 1048.1470 5.5586 1057.1283 9.1282 1069.6912 17.0214 1086.3934 26.0477 1097.4901 44.0644 1116.9336 3.1677 1120.5849 9.1793 1166.5343 343.0247 1173.5581 2.3641 1194.1413 0.0635 1212.7327 0.2595 1227.8942 4.8468 1238.7791 8.3928 1245.6942 33.5697 1283.8470 44.2566 1303.9664 26.7102 1312.4752 7.7816 1324.6427 33.6390 1332.5975 106.0383 1349.5771 26.2687 1358.9934 7.5609 1365.7104 8.2556 1367.9645 6.9353 1400.8497 56.3391 1412.7124 32.7086 1431.0091 38.1676 1502.1311 10.0558 1512.7798 7.0663 1524.1010 2.2880 1531.4827 10.1191 1540.4238 5.3411 1547.2694 5.9836 1645.4723 0.6626 1647.6960 102.2178 1665.7108 1.2365 1803.8091 247.9362 1834.8130 273.6474 3049.4446 8.9914 3061.7402 13.9320 3066.1805 34.1079 3069.0166 32.4482 3073.6258 16.7673 3082.9276 5.1434 3106.4032 29.5989 3111.3310 26.5967 3124.0424 17.7887 3142.2582 5.7244 3171.9717 10.0684 3186.8192 0.5072 3196.8656 20.5800 3207.9911 22.8597 3215.1869 9.3130 3580.0016 27.4536 3702.7077 25.5546 > 0.75482 GHz 0.20351 GHz 0.19039 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$