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 CH3CHOH+ (acetaldehyde, protonated)


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 A' A'   3530 3365 164.7 1.049   1.069 1.069 0.000 1.000   395.12 346.42 48.70 1.141          
2 A' A'   3025 3069 -43.5 0.986   1.097 1.104 -0.006 0.994   2.00 17.43 -15.44 0.114          
3 A' A'   3012 3033 -20.9 0.993   1.105 1.098 0.007 1.006   5.63 0.38 5.26 15.005          
4 A' A'   2869 2903 -33.3 0.989   1.039 1.040 -0.001 0.999   27.14 60.64 -33.50 0.448          
5 A' A'   1630 1606 23.7 1.015   3.733 3.540 0.193 1.055   181.20 118.48 62.71 1.529          
6 A' A'   1412 1400 12.1 1.009   1.331 1.165 0.166 1.143   69.88 25.66 44.22 2.723          
7 A' A'   1409 1392 16.9 1.012   1.351 1.679 -0.328 0.805   49.51 59.18 -9.66 0.837          
8 A' A'   1355 1330 25.2 1.019   1.209 1.222 -0.013 0.989   160.64 156.91 3.73 1.024          
9 A' A'   1252 1256 -3.4 0.997   1.216 1.251 -0.035 0.972   50.84 61.10 -10.26 0.832          
10 A' A'   1069 1067 1.6 1.001   1.407 1.438 -0.031 0.978   49.67 64.10 -14.43 0.775          
11 A' A'   870 900 -29.9 0.967   2.120 1.868 0.252 1.135   15.78 24.66 -8.88 0.640          
12 A' A'   464 468 -3.2 0.993   2.490 2.454 0.036 1.015   16.04 15.62 0.43 1.027          
13 A" A"   2924 2965 -40.8 0.986   1.098 1.096 0.002 1.002   12.36 28.02 -15.66 0.441          
14 A" A"   1415 1399 16.6 1.012   1.048 1.049 -0.001 0.999   22.26 28.45 -6.18 0.783          
15 A" A"   1145 1115 29.7 1.027   1.691 1.679 0.012 1.007   15.33 8.55 6.78 1.792          
16 A" A"   917 937 -20.2 0.978   1.154 1.163 -0.009 0.993   44.68 41.22 3.45 1.084          
17 A" A"   642 647 -4.5 0.993   1.070 1.067 0.003 1.003   136.10 133.88 2.22 1.017          
18 A" A"   104 128 -24.2 0.811   1.222 1.222 0.000 1.000   0.42 0.14 0.28 3.066          
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.