return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations > 2 calculations

Compare vibrational frequencies for two calculations for HCCO (ketenyl radical)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 Σ Σ   3280 3351 -71.8 0.979   1.123 1.127 -0.004 0.996   107.09 211.02 -103.92 0.508   57.76 45.22 12.54 1.277
2 A' Σ   1880 2356 -476.3 0.798   9.103 10.148 -1.045 0.897   89.18 1420.85 -1331.67 0.063     0.71    
3 Σ Σ   1255 1350 -94.5 0.930   8.088 7.242 0.846 1.117   15.89 31.64 -15.75 0.502   73.34 1.76 71.58 41.748
4 A' Π   556 577 -21.0 0.964   4.006 4.357 -0.351 0.919   2.10 1.77 0.33 1.185     2.59    
5 Π Π   496 557 -60.8 0.891   7.691 8.590 -0.899 0.895   10.45 17.76 -7.32 0.588   0.13 5.64 -5.51 0.024
6 A" Π   481 358 123.4 1.345   3.649 1.213 2.436 3.008   9.33 35.44 -26.11 0.263     0.10    
7 Π Π   81 499i 580.2 -0.163   1.447 1.406 0.041 1.029   168.79 181.25 -12.47 0.931   4.37 6.20 -1.83 0.704
scaled by     0.8985 0.943
19 08 20 15 07

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.