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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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for aHCN

Species with coordinate aHCN

Species	Name
C3H7NO	dimethylformamide
HCN-	Hydrogen cyanide anion
HCN	Hydrogen cyanide
HCN+	hydrogen cyanide cation
CHONH2	formamide
CH2NOH	formaldoxime
N(CH3)3	Trimethylamine
CH3NO2	Methane, nitro-
CH3CHNOH	Acetaldoxime
C4H5N	Pyrrole
CHSNH2	thioformamide
CH3NHCH3	Dimethylamine
C2H5N	Aziridine
C3H4N2	1H-Pyrazole
C3H3NO	Isoxazole
C3H3NO	Oxazole
C2H3N3	1H-1,2,4-Triazole
C4H4N2	Pyridazine
C4H4N2	1,3-Diazine
C4H4N2	Pyrazine
CH3NC	methyl isocyanide
CH3NO	nitrosomethane
CH2NH	Methanimine
CH2NH+	Methanimine cation
C2H6N2O2	Dimethylnitroamine

The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.

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rms differences (calculated - experiment) in degrees

Methods with predefined basis sets

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rms differences (calculated - experiment) in degrees

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-pCVDZ	cc-pCVTZ	cc-pCVQZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	2.954	2.761	2.761	2.762	2.762	2.762	1.124	2.862	2.762	2.862	3.048	2.762	2.861	2.862	1.032	2.762	2.762	1.219				0.715	0.53	2.862
density functional	LSDA	5.115	4.222	4.717	5.115	4.127	4.322	4.322	4.620	4.322	4.222		0.76	4.322	4.322		4.322	0.79				0.01
	BLYP	3.053	2.861	1.651	2.862	2.961	2.862	2.762	1.251	2.861	2.862	0.88	0.915	2.961	2.861		2.950	0.914						1.13	1.13
	B1B95	2.961	2.762	2.762	2.862	2.862	2.862	2.762	2.862	2.862	2.959	0.78	0.815	2.862	2.861		2.859	1.141						0.93	0.83
	B3LYP	2.953	2.861	2.861	2.862	2.862	2.862	2.762	2.861	1.425	2.862	3.145	2.861	2.961	2.861	1.518	14.745	2.861	0.811				0.715	0.93	0.93
	B3LYPultrafine		1.215			2.862	0.915	1.229	0.815		0.98	0.78	0.815	0.916	1.046		0.716	2.862						0.93	0.93
	B3PW91	2.025	2.861	2.861	2.862	2.862	2.862	1.052	2.862	1.426	2.862	0.88	0.815	2.962	2.861		3.050	0.833			0.01			0.93	0.93
	mPW1PW91	2.025	2.861	1.630	2.861	2.861	2.861	2.861	2.861	2.862	2.862	0.88	0.816	2.961	1.149		2.952	0.716						0.93	0.93
	M06-2X	1.115	1.215	2.760	0.916	2.762	0.716	0.616	0.716	0.716	0.735	0.59	0.616	0.715	0.635		0.615	0.635						0.83	0.73
	PBEPBE	2.325	2.861	1.926	1.426	2.862	2.962	2.862	2.862	2.862	2.962	0.99	1.015	3.153	2.862		0.916	0.839					0.815	1.23	1.13
	PBEPBEultrafine		1.415			2.952	1.015	0.915	1.015		1.18	0.98	1.015	1.116	0.916		0.916	0.916				0.01		1.23	1.13
	PBE1PBE	1.215	1.216	1.216	0.916	2.862	0.916	0.816	0.816	0.816	0.816	0.88	0.816	0.916	0.716		0.716	0.716						0.93	0.93
	HSEh1PBE	1.215	2.961	1.216	1.016	2.760	0.816	2.762	0.816	0.816	0.816	0.88	0.816	0.916	2.862		0.716	0.716						0.93	0.93
	TPSSh	1.48	1.315	1.315	1.015	2.862	0.915	2.862	0.915	0.98	3.055	0.88	0.915	0.915	2.862	0.96	0.815	0.815	0.96					1.03	1.03
	wB97X-D	1.313	1.013	2.961	0.913	2.862	0.813	2.855	0.813	2.862	0.813	0.78	2.855	2.855	2.855	0.811	0.713	2.855	0.89	0.01				0.83	0.83
	B97D3	1.58	3.157	1.48	1.28	3.057	1.18	2.957	1.18	3.057	1.18	2.952	2.957	1.28	2.957	1.06	0.98	2.950	1.06					1.13	1.07
		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-pCVDZ	cc-pCVTZ	cc-pCVQZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	1.218	2.761	2.761	2.762	12.361	2.761	2.760	12.361	2.761	2.762	0.78	2.761	2.861	1.254	0.612	1.046	14.442	0.612				0.415	1.03	0.93
	MP2=FULL	1.218	1.449	1.630	1.330	2.761	1.152	1.051	2.760	1.425	1.242	0.78	0.715	1.249	1.146	0.612	1.223	0.635	0.611	0.01			0.415	1.03	0.93
	ROMP2											0.73
	MP3					2.858		2.861				0.68	0.615	0.715	0.615									0.83	0.73
	MP3=FULL		1.113	1.113	0.913	2.762	0.713	2.856	0.713	0.713	0.713	0.78	0.615	0.715	0.615		0.613	0.613						0.83	0.73
	MP4		1.730	0.81		17.934			1.33	1.620		0.86	0.715	0.813	0.615		0.614	0.614				0.01		1.03	0.93
	MP4=FULL		1.414			0.813				0.813		0.78		0.813	0.714		0.614	0.614						1.03	0.93
	B2PLYP	1.215	1.216	1.216	0.916	2.759	0.816	0.716	0.815	0.614	0.835	0.78	0.716	0.815	2.954		0.715	0.734						0.93	0.93
	B2PLYP=FULL	1.215	1.216	1.216	0.916	0.815	0.816	0.716	0.815	0.716	0.816	0.78	0.716	0.815	0.716		0.715	0.616			0.01			0.93	0.93
	B2PLYP=FULLultrafine	1.313	1.213	1.213	0.913	4.817	0.813	0.713	0.813	0.813	0.813	0.78	0.813	0.811	0.78		0.713	0.66						0.93	0.93
Configuration interaction	CID		1.430	1.430	1.130	0.950	0.74	0.74	1.129			0.68		0.812	0.68									0.73	0.73
	CISD		1.240	1.430	1.130	0.950	0.614	0.74	1.129			0.68		0.812	0.78							0.01		0.73	0.73
		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-pCVDZ	cc-pCVTZ	cc-pCVQZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD	0.13	1.351	1.530	1.231	1.051	1.140	1.040	1.049	1.041	0.734	0.78	0.615	1.240	0.734		0.616	0.635						0.83	0.83
	QCISD(T)					30.426		0.33	0.811	0.23		0.86	0.715	0.813	0.615		0.712	0.613						0.93	0.93
	QCISD(T)=FULL					0.911		0.713				0.86		0.811	0.711	0.76	0.711	0.711	0.83	0.01				0.93	0.93
	QCISD(TQ)					0.24		0.44						0.24			0.44								0.01
	QCISD(TQ)=FULL					0.24		0.34						0.24
Coupled Cluster	CCD	0.13	1.430	1.430	1.131	1.151	1.230	1.130	1.230	0.618	0.618	0.78	0.615	1.240	0.518		0.616	0.614						0.83	0.73
	CCSD					0.738	0.88	0.68	0.88	0.88	0.832	0.78	0.615	0.715	0.734	0.77	0.614	0.633	0.01		0.01			0.83	0.83
	CCSD=FULL					0.834					0.833	0.78	0.615	0.715	0.635	0.64	0.616	0.635		0.01				0.83	0.83
	CCSD(T)					20.226	0.721	0.69	0.811	0.89	0.88	0.78	0.615	0.813	0.615	0.77	0.712	0.613	0.83					0.93	0.93
	CCSD(T)=FULL					0.813						0.86	0.715	0.813	0.614	0.76	0.612	0.69	0.83			0.01		0.93	0.93
		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-pCVDZ	cc-pCVTZ	cc-pCVQZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ

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rms differences (calculated - experiment) in degrees

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	2.662	2.761	2.662	2.761	2.761	2.761			2.862
density functional	BLYP									0.98
	B1B95	3.145	3.145							0.88
	B3LYP	2.760	2.860	2.761	2.761	2.861	1.255			2.958
	B3LYPultrafine									0.88
	B3PW91									0.88
	mPW1PW91									0.88
	M06-2X									0.78
	PBEPBE									2.958
	PBEPBEultrafine									1.08
	PBE1PBE									0.88
	HSEh1PBE									0.88
	TPSSh									0.88
	wB97X-D	0.813	0.813	0.813	0.813	1.013	1.013			0.88
	B97D3									0.98
Moller Plesset perturbation	MP2	2.661	2.760	2.662	2.661	2.761	2.761			2.859
	MP2=FULL									0.78
	MP3									0.68
	MP3=FULL									0.68
	MP4									0.33
	MP4=FULL									0.86
	B2PLYP									0.78
	B2PLYP=FULL									0.78
	B2PLYP=FULLultrafine									0.78
Configuration interaction	CID									0.68
	CISD									0.68
Quadratic configuration interaction	QCISD									0.78
	QCISD(T)									0.78
	QCISD(T)=FULL									0.78
Coupled Cluster	CCD									0.78
	CCSD									0.76
	CCSD=FULL									0.78
	CCSD(T)									0.78
	CCSD(T)=FULL									0.78

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.