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Compare vibrational frequencies for two calculations for C3H7NO (Propanamide)


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   3561 3537 24.3 1.007   1.105 1.103 0.002 1.002   50.16 39.91 10.25 1.257          
2 A A   3446 3411 35.6 1.010   1.047 1.046 0.001 1.001   51.47 43.74 7.73 1.177          
3 A A   2971 3043 -71.9 0.976   1.104 1.104 0.000 1.000   32.44 14.90 17.54 2.177          
4 A A   2952 3029 -76.8 0.975   1.101 1.103 -0.002 0.998   36.15 17.87 18.27 2.022          
5 A A   2904 2965 -61.4 0.979   1.100 1.102 -0.002 0.998   20.35 10.77 9.58 1.889          
6 A A   2895 2946 -51.1 0.983   1.041 1.037 0.004 1.004   29.65 17.58 12.06 1.686          
7 A A   2874 2919 -45.2 0.985   1.063 1.062 0.001 1.001   28.67 16.26 12.41 1.763          
8 A A   1780 1713 67.0 1.039   9.529 8.361 1.168 1.140   381.80 223.48 158.32 1.708          
9 A A   1615 1569 45.6 1.029   1.223 1.247 -0.024 0.981   126.43 104.12 22.31 1.214          
10 A A   1478 1474 3.3 1.002   1.070 1.055 0.015 1.014   10.19 9.66 0.53 1.055          
11 A A   1472 1469 3.1 1.002   1.040 1.041 -0.002 0.998   3.90 5.83 -1.94 0.668          
12 A A   1454 1448 6.0 1.004   1.087 1.086 0.000 1.000   3.53 5.58 -2.06 0.632          
13 A A   1416 1391 24.8 1.018   1.518 1.344 0.174 1.130   16.51 3.96 12.55 4.169          
14 A A   1394 1371 23.5 1.017   1.624 2.155 -0.531 0.753   58.17 77.05 -18.88 0.755          
15 A A   1268 1251 16.9 1.013   1.173 1.218 -0.045 0.963   0.50 6.49 -5.99 0.077          
16 A A   1260 1247 13.0 1.010   2.072 1.839 0.233 1.127   153.65 88.79 64.86 1.730          
17 A A   1108 1093 14.7 1.013   1.896 2.026 -0.130 0.936   3.13 1.72 1.41 1.818          
18 A A   1091 1071 19.3 1.018   1.702 1.603 0.099 1.062   1.29 0.08 1.21 16.485          
19 A A   1042 1035 6.4 1.006   1.992 2.295 -0.303 0.868   7.05 3.06 3.99 2.306          
20 A A   971 979 -7.3 0.993   1.705 1.400 0.305 1.218   2.23 3.41 -1.18 0.653          
21 A A   800 792 8.0 1.010   1.433 1.382 0.051 1.037   14.23 9.90 4.33 1.438          
22 A A   773 773 0.1 1.000   2.568 2.578 -0.011 0.996   1.67 4.11 -2.44 0.406          
23 A A   605 595 9.7 1.016   1.610 1.565 0.044 1.028   19.01 23.53 -4.52 0.808          
24 A A   589 577 11.5 1.020   3.391 3.711 -0.319 0.914   19.99 10.16 9.83 1.967          
25 A A   480 472 8.7 1.019   1.269 1.369 -0.100 0.927   6.75 24.09 -17.34 0.280          
26 A A   429 427 1.8 1.004   2.910 2.780 0.129 1.046   4.75 5.78 -1.03 0.822          
27 A A   248 309 -60.9 0.803   3.295 1.250 2.045 2.636   10.36 264.79 -254.43 0.039          
28 A A   211 250 -38.6 0.845   1.088 3.299 -2.211 0.330   44.00 9.20 34.81 4.784          
29 A A   207 205 1.3 1.007   1.242 1.109 0.134 1.120   256.74 0.27 256.47 937.358          
30 A A   28 17 10.4 1.598   2.110 2.066 0.044 1.021   0.78 1.37 -0.59 0.569          
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.