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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
PM6 1.062 ± 0.105
291m 3255f
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-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
0.906 ± 0.024
24m 114f
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
0.916 ± 0.028
44m 141f
0.913 ± 0.032
49m 165f
0.913 ± 0.018
40m 482f
0.912 ± 0.021
46m 338f
0.905 ± 0.054
293m 3129f
ROHF   0.907 ± 0.178
35m 56f
    0.890 ± 0.031
47m 82f
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
0.985 ± 0.027
195m 1421f
0.984 ± 0.099
303m 3374f
0.988 ± 0.061
303m 3374f
0.984 ± 0.062
303m 3374f
    0.988 ± 0.024
48m 298f
0.989 ± 0.064
302m 3333f
0.989 ± 0.026
194m 1418f
  0.989 ± 0.064
302m 3327f
0.991 ± 0.025
86m 576f
  0.990 ± 0.026
173m 2350f
         
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
    0.998 ± 0.025
84m 570f
1.002 ± 0.030
247m 2685f
0.997 ± 0.026
208m 1966f
  0.998 ± 0.030
305m 3422f
0.997 ± 0.021
70m 467f
  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
    0.957 ± 0.019
49m 299f
0.961 ± 0.025
307m 3438f
0.957 ± 0.022
302m 3396f
  0.958 ± 0.025
289m 3276f
0.959 ± 0.019
171m 1924f
  0.957 ± 0.019
185m 2274f
         
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
0.964 ± 0.012
24m 114f
0.965 ± 0.020
213m 3116f
0.970 ± 0.025
204m 2205f
0.967 ± 0.018
289m 3048f
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
  0.963 ± 0.020
163m 1822f
          0.963 ± 0.058
107m 802f
  0.967 ± 0.017
236m 3030f
    0.968 ± 0.019
303m 3333f
             
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
    0.964 ± 0.021
84m 570f
0.965 ± 0.026
248m 2691f
0.962 ± 0.080
249m 2717f
  0.965 ± 0.025
308m 3470f
0.965 ± 0.018
123m 1127f
  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
    0.954 ± 0.056
114m 867f
0.958 ± 0.025
247m 2706f
0.959 ± 0.022
191m 1589f
  0.958 ± 0.025
307m 3456f
0.958 ± 0.018
104m 749f
  0.958 ± 0.019
180m 2243f
         
M06-2X   0.959 ± 0.042
84m 570f
0.947 ± 0.021
287m 2825f
  0.947 ± 0.019
209m 3100f
0.950 ± 0.022
84m 570f
0.952 ± 0.022
84m 570f
    0.952 ± 0.021
138m 1195f
    0.946 ± 0.068
114m 863f
  0.955 ± 0.019
140m 1222f
    0.956 ± 0.019
139m 1214f
             
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
  0.989 ± 0.060
114m 867f
0.994 ± 0.030
228m 2492f
0.993 ± 0.025
265m 2583f
  0.994 ± 0.031
266m 2610f
0.994 ± 0.022
181m 1595f
  0.993 ± 0.022
201m 2282f
    0.995 ± 0.025
40m 482f
   
PBEPBEultrafine         0.984 ± 0.032
304m 3416f
              0.989 ± 0.061
107m 802f
        0.989 ± 0.067
112m 814f
             
PBE1PBE 0.882 ± 0.055
84m 570f
0.960 ± 0.038
84m 570f
0.960 ± 0.037
84m 570f
0.956 ± 0.041
84m 570f
0.950 ± 0.019
210m 3085f
0.953 ± 0.021
84m 570f
0.955 ± 0.022
84m 570f
0.959 ± 0.022
84m 570f
0.959 ± 0.021
84m 570f
0.957 ± 0.022
84m 570f
    0.960 ± 0.021
84m 570f
0.962 ± 0.025
85m 571f
0.961 ± 0.021
84m 570f
  0.962 ± 0.025
84m 570f
0.962 ± 0.021
83m 562f
             
HSEh1PBE 0.883 ± 0.055
84m 570f
0.963 ± 0.043
51m 303f
0.960 ± 0.037
84m 570f
0.957 ± 0.042
84m 570f
0.951 ± 0.019
198m 2990f
0.954 ± 0.019
51m 303f
0.955 ± 0.021
256m 3063f
0.960 ± 0.021
51m 303f
0.960 ± 0.021
81m 551f
0.958 ± 0.022
84m 570f
    0.960 ± 0.021
84m 570f
0.962 ± 0.024
51m 303f
0.961 ± 0.019
51m 303f
  0.962 ± 0.025
84m 570f
0.962 ± 0.021
84m 571f
             
TPSSh   0.969 ± 0.066
118m 903f
0.966 ± 0.063
118m 903f
0.962 ± 0.066
118m 903f
0.959 ± 0.021
309m 3461f
0.959 ± 0.056
119m 904f
0.963 ± 0.021
308m 3434f
0.963 ± 0.056
119m 904f
  0.965 ± 0.019
302m 3315f
    0.964 ± 0.061
98m 738f
0.972 ± 0.023
73m 482f
0.968 ± 0.019
307m 3407f
  0.967 ± 0.058
119m 904f
0.965 ± 0.061
101m 737f
             
wB97X-D     0.948 ± 0.040
309m 3484f
  0.949 ± 0.019
308m 3462f
  0.952 ± 0.020
310m 3508f
  0.957 ± 0.020
308m 3462f
      0.955 ± 0.020
309m 3486f
0.953 ± 0.020
310m 3508f
0.956 ± 0.020
308m 3462f
  0.957 ± 0.020
58m 470f
0.957 ± 0.020
307m 3442f
             
B97D3   0.983 ± 0.044
308m 3485f
    0.980 ± 0.024
308m 3480f
  0.983 ± 0.026
308m 3479f
  0.986 ± 0.038
308m 3474f
  0.987 ± 0.022
307m 3429f
  0.986 ± 0.025
305m 3423f
0.992 ± 0.019
44m 329f
0.986 ± 0.023
309m 3486f
    0.985 ± 0.059
309m 3486f
             
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
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
0.948 ± 0.030
107m 371f
0.959 ± 0.031
186m 1487f
0.953 ± 0.033
117m 358f
0.950 ± 0.031
105m 364f
0.953 ± 0.025
134m 1634f
0.956 ± 0.039
58m 182f
0.953 ± 0.035
66m 214f
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
0.940 ± 0.024
162m 1388f
    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
0.951 ± 0.023
155m 1281f
0.956 ± 0.025
25m 87f
0.948 ± 0.026
87m 847f
0.955 ± 0.039
58m 182f
0.951 ± 0.035
66m 214f
     
MP3 0.894 ± 0.059
22m 104f
0.968 ± 0.051
23m 105f
0.965 ± 0.046
23m 105f
0.966 ± 0.046
23m 105f
0.939 ± 0.020
307m 3417f
0.935 ± 0.020
23m 105f
0.931 ± 0.021
85m 782f
          0.935 ± 0.071
95m 653f
0.948 ± 0.027
42m 206f
0.945 ± 0.027
38m 157f
                   
MP3=FULL         0.938 ± 0.021
309m 3461f
  0.932 ± 0.023
291m 3094f
          0.934 ± 0.075
83m 571f
0.940 ± 0.063
96m 689f
0.933 ± 0.070
95m 665f
                   
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
      0.963 ± 0.041
81m 538f
0.967 ± 0.031
27m 150f
0.969 ± 0.036
69m 311f
  0.977 ± 0.040
48m 256f
0.973 ± 0.033
45m 213f
             
MP4=FULL   0.979 ± 0.064
43m 249f
    0.962 ± 0.053
43m 239f
      0.962 ± 0.034
81m 538f
      0.966 ± 0.042
20m 89f
0.965 ± 0.052
44m 257f
0.963 ± 0.029
42m 231f
  0.975 ± 0.041
41m 200f
0.969 ± 0.031
38m 149f
             
B2PLYP         0.949 ± 0.020
199m 3019f
  0.952 ± 0.022
203m 2898f
    0.955 ± 0.018
121m 1134f
    0.954 ± 0.059
102m 765f
0.958 ± 0.064
92m 690f
0.959 ± 0.019
284m 3210f
0.957 ± 0.014
16m 42f
  0.961 ± 0.018
120m 1126f
             
B2PLYP=FULL   0.952 ± 0.047
214m 3176f
    0.948 ± 0.018
140m 2510f
  0.951 ± 0.037
213m 3170f
          0.954 ± 0.059
99m 762f
0.959 ± 0.063
238m 1662f
0.956 ± 0.061
237m 1661f
  0.962 ± 0.027
88m 662f
0.959 ± 0.018
85m 604f
             
B2PLYP=FULLultrafine         0.949 ± 0.019
199m 2925f
                0.958 ± 0.069
170m 1248f
0.955 ± 0.067
170m 1248f
  0.962 ± 0.022
63m 498f
0.959 ± 0.018
63m 498f
             
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   0.941 ± 0.040
71m 777f
0.934 ± 0.026
9m 141f
0.938 ± 0.029
9m 141f
0.926 ± 0.025
240m 2019f
0.918 ± 0.016
19m 193f
  0.925 ± 0.022
11m 183f
            0.930 ± 0.122
27m 60f
                   
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
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
0.947 ± 0.018
153m 1290f
    0.955 ± 0.032
49m 290f
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
        0.963 ± 0.034
80m 542f
0.953 ± 0.119
27m 60f
0.949 ± 0.118
27m 60f
  0.978 ± 0.028
32m 157f
0.967 ± 0.022
85m 417f
             
QCISD(T)=FULL                           0.959 ± 0.066
90m 644f
0.957 ± 0.019
83m 532f
  0.970 ± 0.036
86m 582f
               
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
    0.948 ± 0.033
49m 290f
0.957 ± 0.024
42m 342f
0.934 ± 0.170
31m 100f
  0.965 ± 0.022
39m 203f
0.957 ± 0.017
39m 208f
  0.952 ± 0.020
47m 178f
         
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
  0.946 ± 0.018
123m 1127f
    0.954 ± 0.031
85m 585f
0.947 ± 0.119
27m 60f
0.941 ± 0.119
27m 60f
0.951 ± 0.015
74m 263f
0.963 ± 0.036
82m 523f
0.956 ± 0.017
119m 661f
0.953 ± 0.013
60m 125f
           
CCSD=FULL         0.950 ± 0.020
139m 1207f
        0.942 ± 0.017
129m 1112f
    0.948 ± 0.063
102m 687f
  0.948 ± 0.016
135m 1113f
    0.951 ± 0.016
111m 557f
             
CCSD(T)   0.991 ± 0.114
48m 163f
    0.962 ± 0.025
149m 686f
0.949 ± 0.024
145m 635f
0.960 ± 0.026
33m 68f
0.963 ± 0.112
111m 320f
0.965 ± 0.023
47m 148f
  0.987 ± 0.024
65m 85f
  0.963 ± 0.034
79m 520f
0.979 ± 0.025
26m 57f
0.975 ± 0.021
30m 61f
0.970 ± 0.020
26m 88f
0.963 ± 0.079
87m 395f
0.970 ± 0.026
78m 248f
0.961 ± 0.014
74m 246f
0.965 ± 0.021
51m 179f
0.971 ± 0.025
57m 182f
0.966 ± 0.018
66m 214f
     
CCSD(T)=FULL         0.971 ± 0.031
30m 95f
              0.956 ± 0.068
102m 658f
0.963 ± 0.032
69m 353f
0.958 ± 0.020
70m 347f
0.966 ± 0.023
40m 108f
0.971 ± 0.032
54m 244f
0.964 ± 0.021
51m 181f
  0.959 ± 0.016
29m 112f
0.969 ± 0.024
58m 191f
0.966 ± 0.019
47m 122f
     
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
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
    0.906 ± 0.046
309m 3504f
density functional B1B95 0.958 ± 0.049
291m 3304f
0.957 ± 0.025
291m 3133f
             
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
    0.963 ± 0.044
310m 3508f
PBEPBE                 0.988 ± 0.047
309m 3486f
wB97X-D                 0.955 ± 0.015
37m 264f
B97D3                 0.986 ± 0.015
37m 264f
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
    0.952 ± 0.024
307m 3458f
Coupled Cluster CCSD             0.954 ± 0.040
23m 85f
   
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.