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 C4H3ClO (Furan,3-chloro)


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'   3141 3157 -16.3 0.995   1.103 1.103 0.000 1.000   0.40 0.96 -0.56 0.417          
2 A' A'   3134 3152 -18.4 0.994   1.106 1.103 0.002 1.002   1.67 0.79 0.88 2.124          
3 A' A'   3107 3130 -22.9 0.993   1.094 1.092 0.001 1.001   0.45 0.87 -0.42 0.520          
4 A' A'   1601 1525 76.5 1.050   5.802 5.803 -0.001 1.000   20.72 16.69 4.03 1.242          
5 A' A'   1522 1457 64.5 1.044   3.902 3.735 0.167 1.045   14.94 5.84 9.10 2.560          
6 A' A'   1374 1354 20.3 1.015   2.972 4.083 -1.112 0.728   6.05 19.84 -13.79 0.305          
7 A' A'   1236 1201 34.5 1.029   1.249 1.436 -0.187 0.870   2.38 18.17 -15.79 0.131          
8 A' A'   1193 1192 1.3 1.001   3.167 3.107 0.060 1.019   54.88 23.93 30.96 2.294          
9 A' A'   1172 1175 -3.2 0.997   4.782 2.960 1.822 1.616   14.77 16.44 -1.67 0.898          
10 A' A'   1062 1058 3.9 1.004   1.775 1.716 0.059 1.034   33.79 13.39 20.40 2.523          
11 A' A'   1023 1002 21.3 1.021   1.795 1.715 0.080 1.047   30.41 16.19 14.22 1.878          
12 A' A'   922 904 17.1 1.019   6.565 6.409 0.156 1.024   28.96 29.28 -0.32 0.989          
13 A' A'   859 831 27.4 1.033   5.961 6.075 -0.114 0.981   34.60 23.95 10.66 1.445          
14 A' A'   463 463 0.1 1.000   13.159 12.837 0.322 1.025   2.37 1.67 0.70 1.422          
15 A' A'   286 283 2.9 1.010   5.539 5.589 -0.049 0.991   1.20 0.63 0.57 1.900          
16 A" A"   897 731 166.0 1.227   1.360 1.145 0.215 1.188   0.02 0.47 -0.45 0.046          
17 A" A"   834 698 136.2 1.195   1.475 1.205 0.270 1.224   40.27 79.16 -38.88 0.509          
18 A" A"   766 631 135.0 1.214   1.264 1.233 0.031 1.025   22.67 2.22 20.45 10.230          
19 A" A"   617 582 35.4 1.061   3.319 5.323 -2.004 0.623   0.27 13.03 -12.76 0.021          
20 A" A"   587 540 47.2 1.087   3.160 7.811 -4.651 0.405   33.83 0.52 33.31 65.672          
21 A" A"   247 232 15.2 1.066   6.775 7.163 -0.388 0.946   0.13 0.20 -0.07 0.661          
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.