National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

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.

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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

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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

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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.