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 (3-methylenepentane)


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   2987 3019 -32.2 0.989   1.063 1.066 -0.003 0.997   16.15 19.95 -3.79 0.810          
2 A A   2945 3018 -72.5 0.976   1.104 1.098 0.006 1.006   71.20 15.35 55.85 4.638          
3 A A   2935 3011 -76.2 0.975   1.103 1.103 -0.000 1.000   13.85 5.93 7.92 2.335          
4 A A   2911 2964 -52.4 0.982   1.098 1.103 -0.005 0.995   6.59 15.12 -8.53 0.436          
5 A A   2884 2929 -44.9 0.985   1.050 1.036 0.014 1.014   29.19 17.63 11.56 1.655          
6 A A   2874 2918 -43.5 0.985   1.052 1.061 -0.009 0.992   3.10 0.00 3.10 3446.778          
7 A A   1685 1634 51.3 1.031   4.884 4.986 -0.102 0.980   16.13 5.71 10.41 2.822          
8 A A   1492 1486 6.5 1.004   1.087 1.072 0.015 1.014   0.02 0.86 -0.84 0.027          
9 A A   1479 1477 1.9 1.001   1.043 1.044 -0.000 1.000   3.29 4.43 -1.13 0.744          
10 A A   1469 1458 10.8 1.007   1.063 1.070 -0.007 0.994   5.38 3.94 1.44 1.365          
11 A A   1435 1414 21.7 1.015   1.187 1.196 -0.008 0.993   0.95 2.03 -1.08 0.468          
12 A A   1401 1382 19.4 1.014   1.234 1.230 0.003 1.003   0.38 1.54 -1.16 0.246          
13 A A   1336 1309 26.5 1.020   1.366 1.391 -0.025 0.982   7.81 2.64 5.17 2.960          
14 A A   1263 1249 13.3 1.011   1.177 1.193 -0.016 0.986   0.28 0.73 -0.45 0.380          
15 A A   1103 1090 13.4 1.012   1.528 1.539 -0.011 0.993   1.68 2.59 -0.92 0.647          
16 A A   1054 1051 2.4 1.002   1.589 1.798 -0.209 0.884   0.75 0.63 0.12 1.186          
17 A A   963 984 -20.7 0.979   2.218 1.854 0.365 1.197   0.00 0.00 -0.00 0.077          
18 A A   786 784 1.8 1.002   1.180 1.183 -0.004 0.997   1.86 3.76 -1.90 0.495          
19 A A   738 737 0.6 1.001   1.232 1.665 -0.433 0.740   0.01 0.03 -0.02 0.447          
20 A A   693 695 -1.2 0.998   1.959 1.368 0.592 1.432   0.03 0.07 -0.04 0.367          
21 A A   427 439 -11.9 0.973   2.212 2.231 -0.019 0.992   0.46 0.65 -0.19 0.705          
22 A A   257 253 4.2 1.017   2.368 2.331 0.037 1.016   0.11 0.03 0.08 3.262          
23 A A   219 235 -16.0 0.932   1.062 1.050 0.013 1.012   0.00 0.00 -0.00 0.074          
24 A A   30 60 -29.5 0.508   2.293 2.371 -0.078 0.967   0.01 0.01 -0.01 0.370          
25 A B   3052 3103 -51.0 0.984   1.116 1.117 -0.000 1.000   27.95 16.84 11.11 1.660          
26 A B   2940 3016 -75.7 0.975   1.103 1.103 0.000 1.000   59.11 30.59 28.52 1.932          
27 A B   2936 3012 -75.8 0.975   1.102 1.103 -0.001 0.999   100.02 46.44 53.58 2.154          
28 A B   2913 2964 -51.0 0.983   1.100 1.103 -0.003 0.997   18.50 19.26 -0.77 0.960          
29 A B   2880 2929 -49.2 0.983   1.039 1.036 0.003 1.003   68.02 28.92 39.10 2.352          
30 A B   2877 2916 -39.2 0.987   1.063 1.061 0.002 1.002   30.05 32.36 -2.31 0.929          
31 A B   1484 1478 6.7 1.005   1.090 1.042 0.048 1.046   9.76 0.51 9.26 19.327          
32 A B   1480 1475 4.2 1.003   1.041 1.068 -0.027 0.975   0.41 12.27 -11.86 0.033          
33 A B   1468 1462 6.9 1.005   1.059 1.074 -0.015 0.986   2.70 8.04 -5.34 0.335          
34 A B   1403 1381 21.4 1.015   1.248 1.244 0.004 1.003   2.96 5.64 -2.68 0.525          
35 A B   1351 1327 24.5 1.018   1.748 2.064 -0.316 0.847   1.66 0.36 1.30 4.668          
36 A B   1294 1276 18.6 1.015   1.385 1.376 0.009 1.007   2.07 1.07 1.00 1.939          
37 A B   1241 1237 4.2 1.003   1.657 1.565 0.092 1.059   2.16 1.04 1.12 2.081          
38 A B   1092 1081 11.1 1.010   1.767 1.747 0.020 1.012   2.86 2.76 0.09 1.033          
39 A B   1021 1029 -7.8 0.992   1.507 2.166 -0.658 0.696   0.90 0.76 0.15 1.192          
40 A B   994 993 1.6 1.002   1.807 1.337 0.470 1.352   0.69 3.02 -2.33 0.228          
41 A B   947 884 63.8 1.072   1.353 1.674 -0.321 0.808   48.99 3.55 45.43 13.784          
42 A B   873 857 16.9 1.020   1.782 1.338 0.444 1.332   2.31 42.66 -40.35 0.054          
43 A B   765 762 3.6 1.005   1.200 1.197 0.003 1.003   0.98 0.92 0.06 1.064          
44 A B   586 561 25.0 1.045   2.581 2.606 -0.025 0.990   7.19 6.83 0.36 1.053          
45 A B   419 409 10.0 1.024   2.171 2.147 0.024 1.011   1.97 1.44 0.53 1.366          
46 A B   273 286 -13.0 0.954   1.659 1.609 0.050 1.031   0.17 0.14 0.04 1.254          
47 A B   198 196 2.0 1.010   1.536 1.534 0.002 1.001   0.31 0.46 -0.15 0.670          
48 A B   99 101 -2.2 0.978   1.845 1.937 -0.092 0.952   0.05 0.07 -0.02 0.709          
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.