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III.B.3.b. (XIII.C.2.)

Precomputed vibrational scaling factors


The following tables list the vibrational frequency scaling factor and its uncertainty (1 σ) as determined from data in the CCCBDB. Below is the number of molecules and frequencies used to determine the factor and uncertainty.
Click on an entry for the list of molecules and frequencies used to compute the vibrational scaling factor.
Methods with predefined basis sets
semi-empirical AM1 0.954 ± 0.059
231m 2457f
PM3 0.974 ± 0.077
227m 2560f
molecular mechanics DREIDING 0.936 ± 0.170
252m 2440f

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ Sadlej_pVTZ
hartree fock HF 0.817 ± 0.048
242m 2569f
0.906 ± 0.044
264m 2604f
0.903 ± 0.032
267m 2686f
0.903 ± 0.040
268m 2687f
0.899 ± 0.025
272m 2739f
0.903 ± 0.026
272m 2719f
0.904 ± 0.025
269m 2648f
0.904 ± 0.026
270m 2706f
0.909 ± 0.025
310m 3486f
0.906 ± 0.060
272m 2739f
0.909 ± 0.030
163m 795f
0.909 ± 0.022
209m 3076f
0.908 ± 0.025
247m 2684f
0.910 ± 0.027
238m 2520f
0.908 ± 0.034
116m 356f
0.911 ± 0.025
248m 2711f
0.910 ± 0.024
311m 3537f
0.909 ± 0.034
116m 356f
0.910 ± 0.024
204m 2761f
  0.913 ± 0.018
40m 482f
ROHF   0.907 ± 0.178
35m 56f
    0.907 ± 0.031
41m 76f
0.855 ± 0.155
37m 60f
0.856 ± 0.155
39m 62f
0.856 ± 0.159
36m 57f
0.913 ± 0.048
12m 37f
      0.861 ± 0.160
30m 53f
0.901 ± 0.080
60m 159f
             
density functional LSDA 0.896 ± 0.082
297m 3298f
0.984 ± 0.068
304m 3387f
0.982 ± 0.065
303m 3386f
0.980 ± 0.068
303m 3376f
0.981 ± 0.026
304m 3361f
0.981 ± 0.061
303m 3374f
0.984 ± 0.061
303m 3376f
0.984 ± 0.099
303m 3374f
0.988 ± 0.061
303m 3374f
0.984 ± 0.062
303m 3374f
    0.989 ± 0.064
302m 3333f
0.989 ± 0.061
303m 3374f
  0.989 ± 0.064
302m 3327f
1.011 ± 0.037
8m 8f
  0.990 ± 0.026
173m 2350f
   
SVWN   0.982 ± 0.033
198m 2999f
    0.981 ± 0.023
195m 2994f
  0.985 ± 0.026
198m 2999f
                           
BLYP 0.925 ± 0.060
241m 2551f
0.995 ± 0.050
265m 2658f
0.994 ± 0.044
253m 2353f
0.992 ± 0.047
265m 2689f
0.992 ± 0.027
262m 2523f
0.992 ± 0.027
270m 2715f
0.995 ± 0.030
268m 2666f
0.998 ± 0.029
247m 2250f
0.996 ± 0.026
301m 3337f
0.995 ± 0.026
266m 2610f
    1.002 ± 0.030
247m 2685f
0.997 ± 0.026
208m 1966f
  0.998 ± 0.030
305m 3422f
    0.996 ± 0.022
140m 1929f
   
B1B95 0.883 ± 0.049
297m 3261f
0.957 ± 0.039
303m 3368f
0.955 ± 0.031
304m 3409f
0.954 ± 0.036
305m 3396f
0.949 ± 0.020
305m 3434f
0.955 ± 0.021
305m 3457f
0.957 ± 0.021
300m 3418f
0.959 ± 0.020
307m 3438f
0.960 ± 0.021
307m 3438f
0.958 ± 0.022
306m 3402f
    0.961 ± 0.025
307m 3438f
0.957 ± 0.022
302m 3396f
  0.958 ± 0.025
289m 3276f
         
B3LYP 0.892 ± 0.051
240m 2571f
0.965 ± 0.043
265m 2604f
0.962 ± 0.035
270m 2715f
0.962 ± 0.041
271m 2730f
0.960 ± 0.022
266m 2626f
0.961 ± 0.045
271m 2716f
0.964 ± 0.023
265m 2585f
0.966 ± 0.023
269m 2684f
0.967 ± 0.021
308m 3482f
0.965 ± 0.022
271m 2700f
0.967 ± 0.019
308m 3448f
0.965 ± 0.020
213m 3116f
0.970 ± 0.025
204m 2205f
0.965 ± 0.070
247m 2699f
0.969 ± 0.021
115m 344f
0.970 ± 0.026
182m 1418f
0.968 ± 0.019
137m 1447f
0.969 ± 0.021
115m 344f
0.965 ± 0.065
287m 3065f
  0.972 ± 0.020
40m 482f
B3LYPultrafine         0.958 ± 0.056
306m 3456f
                               
B3PW91 0.885 ± 0.105
243m 2584f
0.961 ± 0.039
267m 2696f
0.959 ± 0.033
271m 2721f
0.958 ± 0.040
270m 2729f
0.957 ± 0.022
264m 2544f
0.958 ± 0.022
271m 2716f
0.960 ± 0.024
255m 2351f
0.963 ± 0.022
271m 2695f
0.963 ± 0.021
310m 3490f
0.961 ± 0.022
267m 2622f
    0.965 ± 0.026
248m 2691f
0.962 ± 0.080
249m 2717f
  0.965 ± 0.025
308m 3470f
    0.964 ± 0.019
164m 2452f
   
mPW1PW91 0.879 ± 0.050
243m 2584f
0.955 ± 0.047
273m 2763f
0.950 ± 0.041
210m 3009f
0.947 ± 0.042
216m 3190f
0.948 ± 0.056
272m 2743f
0.952 ± 0.023
271m 2736f
0.952 ± 0.057
273m 2745f
0.954 ± 0.056
273m 2745f
0.957 ± 0.021
308m 3444f
0.955 ± 0.022
267m 2613f
    0.958 ± 0.025
247m 2706f
0.959 ± 0.022
191m 1589f
  0.958 ± 0.025
307m 3456f
         
M06-2X         0.947 ± 0.019
209m 3100f
                               
PBEPBE 0.914 ± 0.058
242m 2557f
0.991 ± 0.046
265m 2591f
0.954 ± 0.033
265m 2591f
0.986 ± 0.045
264m 2603f
0.986 ± 0.026
268m 2658f
0.986 ± 0.026
265m 2598f
0.989 ± 0.027
266m 2610f
0.990 ± 0.064
266m 2610f
0.991 ± 0.025
307m 3455f
0.990 ± 0.026
266m 2610f
0.992 ± 0.028
297m 3321f
  0.994 ± 0.030
228m 2492f
0.993 ± 0.025
265m 2583f
  0.994 ± 0.031
266m 2610f
        0.995 ± 0.025
40m 482f
PBEPBEultrafine         0.984 ± 0.032
304m 3416f
                               
PBE1PBE         0.950 ± 0.019
210m 3085f
                               
HSEh1PBE         0.951 ± 0.019
198m 2990f
                               
Moller Plesset perturbation MP2 0.872 ± 0.057
240m 2572f
0.955 ± 0.048
265m 2629f
0.951 ± 0.041
268m 2658f
0.957 ± 0.046
265m 2662f
0.943 ± 0.027
266m 2584f
0.937 ± 0.027
270m 2689f
0.941 ± 0.031
270m 2689f
0.950 ± 0.027
258m 2545f
0.950 ± 0.025
308m 3452f
0.945 ± 0.027
270m 2680f
  0.948 ± 0.058
213m 3116f
0.953 ± 0.028
231m 2344f
0.950 ± 0.072
189m 1546f
0.962 ± 0.027
76m 147f
0.959 ± 0.031
186m 1487f
0.953 ± 0.033
117m 358f
0.963 ± 0.028
74m 139f
0.953 ± 0.025
134m 1634f
  0.962 ± 0.024
40m 482f
MP2=FULL 0.889 ± 0.073
19m 103f
0.955 ± 0.051
213m 1630f
0.948 ± 0.029
21m 394f
0.950 ± 0.031
22m 430f
0.942 ± 0.026
267m 2646f
0.934 ± 0.045
256m 2369f
0.939 ± 0.030
253m 2338f
0.947 ± 0.068
270m 2679f
0.949 ± 0.025
309m 3457f
0.942 ± 0.036
11m 69f
  0.953 ± 0.030
25m 149f
0.950 ± 0.028
191m 1618f
0.949 ± 0.024
43m 504f
0.957 ± 0.029
75m 142f
0.969 ± 0.049
143m 357f
0.967 ± 0.029
16m 34f
0.956 ± 0.025
25m 87f
0.948 ± 0.026
87m 847f
   
MP3         0.939 ± 0.020
307m 3417f
                               
MP4   0.970 ± 0.112
51m 395f
    0.955 ± 0.075
192m 1219f
    0.959 ± 0.115
110m 321f
0.970 ± 0.033
17m 62f
      0.967 ± 0.031
27m 150f
0.969 ± 0.036
69m 311f
             
B2PLYP         0.949 ± 0.020
199m 3019f
  0.952 ± 0.022
203m 2898f
                           
B2PLYP=FULL   0.952 ± 0.047
214m 3176f
    0.948 ± 0.018
140m 2510f
  0.951 ± 0.037
213m 3170f
                           
Configuration interaction CID   0.932 ± 0.026
9m 156f
0.931 ± 0.025
11m 171f
0.935 ± 0.030
11m 171f
0.924 ± 0.025
242m 2038f
    0.929 ± 0.087
122m 551f
          0.927 ± 0.122
27m 60f
             
CISD   0.939 ± 0.031
19m 263f
0.934 ± 0.026
9m 141f
0.938 ± 0.029
9m 141f
0.926 ± 0.025
240m 2019f
0.918 ± 0.017
14m 172f
  0.925 ± 0.022
11m 183f
          0.930 ± 0.122
27m 60f
             
Quadratic configuration interaction QCISD   0.969 ± 0.049
255m 2457f
0.961 ± 0.028
21m 368f
0.964 ± 0.031
22m 404f
0.952 ± 0.022
229m 1853f
0.941 ± 0.022
60m 586f
0.945 ± 0.025
161m 900f
0.957 ± 0.070
213m 1598f
0.954 ± 0.020
302m 3269f
0.954 ± 0.019
18m 77f
    0.959 ± 0.025
43m 378f
0.956 ± 0.023
62m 258f
  0.969 ± 0.024
30m 164f
0.962 ± 0.017
27m 127f
  0.955 ± 0.024
98m 315f
   
QCISD(T)         0.959 ± 0.048
147m 686f
0.937 ± 0.113
33m 68f
0.939 ± 0.112
33m 68f
0.963 ± 0.111
111m 322f
        0.953 ± 0.119
27m 60f
0.949 ± 0.118
27m 60f
  0.978 ± 0.028
32m 157f
0.973 ± 0.021
30m 129f
       
Coupled Cluster CCD   0.972 ± 0.048
52m 432f
0.957 ± 0.027
21m 368f
0.960 ± 0.029
22m 404f
0.947 ± 0.046
256m 2328f
0.938 ± 0.023
53m 468f
0.942 ± 0.024
49m 379f
0.955 ± 0.027
131m 713f
0.955 ± 0.017
32m 169f
0.947 ± 0.018
32m 169f
    0.957 ± 0.024
42m 342f
0.934 ± 0.170
31m 100f
  0.965 ± 0.022
39m 203f
0.957 ± 0.017
39m 208f
       
CCSD         0.944 ± 0.080
148m 718f
0.933 ± 0.113
33m 68f
0.934 ± 0.113
32m 67f
0.954 ± 0.109
110m 321f
        0.947 ± 0.119
27m 60f
0.941 ± 0.119
27m 60f
             
CCSD(T)         0.962 ± 0.025
149m 686f
0.949 ± 0.024
145m 635f
0.960 ± 0.026
33m 68f
0.963 ± 0.112
111m 320f
    0.987 ± 0.024
65m 85f
  0.979 ± 0.025
26m 57f
0.975 ± 0.021
30m 61f
0.970 ± 0.020
26m 88f
0.982 ± 0.029
23m 65f
0.975 ± 0.020
22m 50f
  0.965 ± 0.021
51m 179f
   
CCSD(T)=FULL         0.971 ± 0.031
30m 95f
                          0.959 ± 0.016
29m 112f
0.966 ± 0.019
47m 122f
 

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.901 ± 0.059
266m 2723f
0.898 ± 0.046
269m 2711f
0.913 ± 0.059
268m 2727f
0.903 ± 0.067
270m 2711f
0.900 ± 0.058
267m 2689f
0.900 ± 0.057
266m 2688f
density functional B1B95 0.958 ± 0.049
291m 3304f
         
B3LYP 0.968 ± 0.062
267m 2727f
0.966 ± 0.049
267m 2714f
0.975 ± 0.092
269m 2731f
0.969 ± 0.072
267m 2713f
0.961 ± 0.079
268m 2729f
0.961 ± 0.079
269m 2750f
Moller Plesset perturbation MP2 0.966 ± 0.067
267m 2706f
0.949 ± 0.062
268m 2709f
0.976 ± 0.115
269m 2688f
0.953 ± 0.074
267m 2668f
0.963 ± 0.083
271m 2738f
0.965 ± 0.066
269m 2719f
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.