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Compare vibrational frequencies for two calculations for C2H7+ (Ethane, protonated)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 -1.097
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A A   3115 3153 -37.6 0.988   1.119 1.119 -0.000 1.000   12.25 12.59 0.973
2 A A   3078 3095 -17.4 0.994   1.111 1.096 0.015 1.014   31.15 45.80 0.680
3 A A   2945 2954 -9.0 0.997   1.024 1.036 -0.013 0.988   1.45 2.45 0.592
4 A A   1682 1991 -309.3 0.845   1.102 1.097 0.004 1.004   8.93 45.80 0.195
5 A A   1413 1424 -10.7 0.992   1.056 1.045 0.011 1.010   0.14 2.03 0.069
6 A A   1394 1404 -10.2 0.993   1.099 1.074 0.024 1.023   30.74 35.99 0.854
7 A A   1344 1338 5.9 1.004   1.067 1.044 0.022 1.021   0.00 0.64 0.007
8 A A   1062 1088 -25.9 0.976   1.200 1.264 -0.064 0.950   0.01 0.24 0.061
9 A A   761 842 -80.9 0.904   1.081 1.035 0.047 1.045   1.89 3.99 0.473
10 A A   257 335 -78.3 0.767   3.392 4.489 0.756   4.02 4.85 0.829
11 A A   179 240 -61.4 0.744   1.032 1.042 -0.010 0.991   0.36 1.72 0.208
12 A B   3116 3156 -40.6 0.987   1.117 1.116 0.001 1.001   30.82 48.43 0.636
13 A B   3075 3091 -15.9 0.995   1.113 1.100 0.013 1.012   30.74 14.65 2.099
14 A B   2943 2956 -12.7 0.996   1.021 1.033 -0.011 0.989   13.77 34.38 0.401
15 A B   2089 2118 -29.5 0.986   1.009 1.017 -0.008 0.992   1349.70 89.55 15.072
16 A B   1419 1426 -7.0 0.995   1.049 1.047 0.002 1.002   3.93 2.66 1.478
17 A B   1404 1403 1.5 1.001   1.057 1.052 0.005 1.005   28.76 45.52 0.632
18 A B   1206 1259 -53.4 0.958   1.113 1.205 -0.092 0.924   49.06 5.42 9.045
19 A B   1165 1132 33.0 1.029   1.158 1.089 0.069 1.064   76.74 16.37 4.688
20 A B   870 1007 -136.9 0.864   1.270 1.290 -0.020 0.984   624.14 70.90 8.804
21 A B   143 254 -110.6 0.565   1.009 1.010 -0.001 0.999   0.87 5.74 0.151
scaled by     0.8985 0.943

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.