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 C6H12 (Ethylcyclobutane)


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   2951 3013 -61.8 0.979   1.108 1.106 0.001 1.001   122.32 38.36 83.96 3.189          
2 A A   2935 3011 -75.6 0.975   1.106 1.105 0.001 1.001   56.37 60.19 -3.82 0.937          
3 A A   2930 3007 -76.9 0.974   1.106 1.103 0.003 1.002   29.69 22.33 7.36 1.330          
4 A A   2928 2994 -65.4 0.978   1.103 1.109 -0.006 0.995   72.20 4.80 67.40 15.039          
5 A A   2924 2988 -64.2 0.979   1.108 1.109 -0.002 0.998   8.28 14.92 -6.63 0.555          
6 A A   2910 2956 -46.1 0.984   1.068 1.098 -0.030 0.973   7.30 48.06 -40.76 0.152          
7 A A   2898 2951 -53.6 0.982   1.072 1.066 0.005 1.005   95.25 9.39 85.86 10.141          
8 A A   2893 2939 -46.0 0.984   1.062 1.063 -0.000 1.000   106.39 22.10 84.29 4.815          
9 A A   2888 2935 -46.4 0.984   1.079 1.059 0.020 1.019   7.57 56.57 -49.00 0.134          
10 A A   2877 2926 -48.3 0.983   1.091 1.046 0.045 1.043   14.31 30.06 -15.75 0.476          
11 A A   2874 2924 -49.8 0.983   1.039 1.072 -0.033 0.969   21.79 9.74 12.05 2.237          
12 A A   2860 2909 -48.6 0.983   1.061 1.061 -0.000 1.000   31.66 18.41 13.24 1.719          
13 A A   1496 1486 10.5 1.007   1.137 1.126 0.011 1.010   0.95 2.77 -1.82 0.344          
14 A A   1484 1479 4.8 1.003   1.079 1.069 0.010 1.010   2.60 4.35 -1.74 0.599          
15 A A   1477 1475 2.8 1.002   1.043 1.046 -0.003 0.997   4.84 5.95 -1.11 0.813          
16 A A   1471 1463 7.3 1.005   1.073 1.075 -0.002 0.998   0.32 1.45 -1.13 0.221          
17 A A   1465 1460 5.1 1.004   1.088 1.083 0.005 1.004   1.09 1.76 -0.68 0.616          
18 A A   1462 1450 11.7 1.008   1.090 1.089 0.000 1.000   0.40 1.88 -1.48 0.214          
19 A A   1407 1385 21.7 1.016   1.297 1.265 0.032 1.025   2.51 4.94 -2.43 0.509          
20 A A   1385 1358 27.2 1.020   1.525 1.623 -0.098 0.939   0.07 0.24 -0.17 0.282          
21 A A   1328 1306 22.1 1.017   1.375 1.357 0.018 1.013   5.61 4.51 1.10 1.243          
22 A A   1292 1266 26.1 1.021   1.459 1.283 0.175 1.137   1.10 0.29 0.81 3.741          
23 A A   1285 1250 35.1 1.028   1.433 1.579 -0.145 0.908   1.61 2.06 -0.46 0.779          
24 A A   1271 1244 27.1 1.022   1.307 1.438 -0.132 0.908   0.28 0.81 -0.53 0.346          
25 A A   1254 1222 32.2 1.026   1.341 1.292 0.048 1.037   0.01 0.08 -0.06 0.173          
26 A A   1243 1215 28.6 1.024   1.272 1.334 -0.061 0.954   0.08 0.00 0.08 18.822          
27 A A   1222 1211 11.0 1.009   1.344 1.375 -0.031 0.977   0.10 0.19 -0.09 0.534          
28 A A   1183 1158 24.4 1.021   1.271 2.066 -0.795 0.615   0.71 0.16 0.55 4.412          
29 A A   1170 1152 17.9 1.016   2.102 1.406 0.696 1.495   0.04 0.92 -0.88 0.043          
30 A A   1114 1101 13.5 1.012   1.487 1.418 0.069 1.049   0.70 1.18 -0.48 0.595          
31 A A   1039 1058 -18.6 0.982   2.052 2.074 -0.022 0.989   0.04 0.09 -0.05 0.467          
32 A A   1002 1003 -0.6 0.999   1.312 2.016 -0.704 0.651   0.24 0.08 0.15 2.835          
33 A A   974 977 -2.7 0.997   1.369 1.440 -0.071 0.951   0.45 0.26 0.18 1.694          
34 A A   956 970 -14.8 0.985   2.275 1.360 0.915 1.673   1.32 3.45 -2.12 0.384          
35 A A   924 933 -9.1 0.990   2.233 2.234 -0.002 0.999   0.24 0.40 -0.16 0.608          
36 A A   905 912 -6.9 0.992   2.063 1.904 0.159 1.084   1.89 1.61 0.28 1.176          
37 A A   897 902 -4.9 0.995   1.912 1.805 0.107 1.059   0.99 1.18 -0.19 0.842          
38 A A   839 850 -10.8 0.987   2.101 1.884 0.217 1.115   0.59 0.94 -0.35 0.628          
39 A A   788 802 -13.4 0.983   1.487 1.668 -0.181 0.892   0.28 0.39 -0.11 0.728          
40 A A   747 754 -6.2 0.992   1.314 1.316 -0.002 0.999   0.10 0.37 -0.27 0.276          
41 A A   730 738 -8.1 0.989   1.485 1.319 0.166 1.126   1.10 1.90 -0.80 0.581          
42 A A   660 644 15.4 1.024   1.513 1.617 -0.104 0.936   1.70 3.56 -1.86 0.477          
43 A A   402 406 -3.1 0.992   2.360 2.314 0.046 1.020   0.06 0.15 -0.09 0.394          
44 A A   348 353 -5.4 0.985   2.069 2.049 0.020 1.010   0.09 0.21 -0.12 0.410          
45 A A   235 242 -7.2 0.970   1.558 1.439 0.118 1.082   0.04 0.08 -0.03 0.565          
46 A A   204 211 -6.8 0.968   1.522 1.701 -0.179 0.895   0.02 0.04 -0.02 0.481          
47 A A   124 163 -38.4 0.764   1.713 1.719 -0.006 0.996   0.00 0.02 -0.02 0.210          
48 A A   100 115 -14.6 0.873   2.078 2.032 0.046 1.022   0.00 0.00 0.00 1.444          
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.