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	hartrees
Energy at 0K	-265.363600
Energy at 298.15K	-265.371140
HF Energy	-265.363600
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3572	3502	20.78
2	A	3230	3167	9.16
3	A	3198	3135	10.80
4	A	3109	3048	6.60
5	A	3032	2973	27.28
6	A	2982	2923	45.20
7	A	1565	1534	34.22
8	A	1504	1475	0.86
9	A	1485	1456	7.01
10	A	1481	1452	3.28
11	A	1415	1387	37.49
12	A	1408	1381	1.24
13	A	1367	1341	0.87
14	A	1258	1233	16.06
15	A	1168	1145	3.45
16	A	1117	1095	2.71
17	A	1085	1064	20.35
18	A	1050	1029	1.58
19	A	991	971	10.37
20	A	950	931	1.37
21	A	914	896	3.52
22	A	805	790	13.11
23	A	689	675	21.36
24	A	673	660	1.25
25	A	661	648	12.98
26	A	624	612	18.31
27	A	474	465	70.25
28	A	339	332	4.78
29	A	238	233	5.77
30	A	64	63	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.121	-0.023	0.000
H2	2.518	0.492	0.890
H3	2.499	-1.051	-0.001
H4	2.518	0.494	-0.889
N5	-0.168	1.056	-0.000
H6	0.155	2.016	-0.001
C7	0.626	-0.071	-0.000
N8	-0.121	-1.169	-0.000
C9	-1.435	-0.732	-0.000
H10	-2.262	-1.436	-0.000
C11	-1.493	0.646	0.000
H12	-2.313	1.355	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.1019	1.0957	1.1019	2.5301	2.8324	1.4959	2.5184	3.6257	4.6047	3.6750	4.6424
H2	1.1019		1.7817	1.7788	2.8848	2.9495	2.1653	3.2429	4.2323	5.2298	4.1110	4.9866
H3	1.0957	1.7817		1.7817	3.3989	3.8606	2.1142	2.6233	3.9469	4.7764	4.3377	5.3796
H4	1.1019	1.7788	1.7817		2.8841	2.9481	2.1653	3.2434	4.2326	5.2302	4.1108	4.9864
N5	2.5301	2.8848	3.3989	2.8841		1.0130	1.3785	2.2257	2.1915	3.2549	1.3873	2.1655
H6	2.8324	2.9495	3.8606	2.9481	1.0130		2.1399	3.1974	3.1750	4.2140	2.1434	2.5545
C7	1.4959	2.1653	2.1142	2.1653	1.3785	2.1399		1.3281	2.1639	3.1937	2.2366	3.2660
N8	2.5184	3.2429	2.6233	3.2434	2.2257	3.1974	1.3281		1.3842	2.1568	2.2747	3.3423
C9	3.6257	4.2323	3.9469	4.2326	2.1915	3.1750	2.1639	1.3842		1.0859	1.3788	2.2639
H10	4.6047	5.2298	4.7764	5.2302	3.2549	4.2140	3.1937	2.1568	1.0859		2.2189	2.7912
C11	3.6750	4.1110	4.3377	4.1108	1.3873	2.1434	2.2366	2.2747	1.3788	2.2189		1.0839
H12	4.6424	4.9866	5.3796	4.9864	2.1655	2.5545	3.2660	3.3423	2.2639	2.7912	1.0839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.462	C1	C7	N8	126.213
H2	C1	H3	108.304	H2	C1	H4	107.680
H2	C1	C7	112.044	H3	C1	H4	108.306
H3	C1	C7	108.337	H4	C1	C7	112.045
N5	C7	N8	110.326	N5	C11	C9	104.772
N5	C11	H12	122.139	H6	N5	C7	126.093
H6	N5	C11	125.742	C7	N5	C11	108.165
C7	N8	C9	106.085	N8	C9	H10	121.346
N8	C9	C11	110.652	C9	C11	H12	133.089
H10	C9	C11	128.002

All results from a given calculation for C₄H₆N₂ (1H-Imidazole, 2-methyl-)

using model chemistry: B97D3/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.545
2	H	0.165
3	H	0.197
4	H	0.165
5	N	-0.577
6	H	0.325
7	C	0.472
8	N	-0.457
9	C	-0.040
10	H	0.135
11	C	0.012
12	H	0.150

	x	y	z
x	10.248	0.118	0.000
y	0.118	8.140	0.000
z	0.000	0.000	4.095

<r²>	140.031
(<r²>)^1/2	11.833

All results from a given calculation for C4H6N2 (1H-Imidazole, 2-methyl-)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₆N₂ (1H-Imidazole, 2-methyl-)