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	hartrees
Energy at 0K	-264.321679
Energy at 298.15K	-264.329353
HF Energy	-263.761309
Nuclear repulsion energy	219.490820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3532	57.75
2	A	3308	3186	5.80
3	A	3278	3157	3.03
4	A	3156	3040	9.30
5	A	3108	2993	29.23
6	A	3023	2912	37.62
7	A	1551	1494	37.35
8	A	1540	1483	4.64
9	A	1527	1471	12.74
10	A	1472	1418	8.58
11	A	1462	1408	2.15
12	A	1396	1344	33.36
13	A	1360	1310	5.92
14	A	1290	1243	17.41
15	A	1157	1114	12.52
16	A	1115	1074	20.31
17	A	1102	1061	1.11
18	A	1089	1049	0.03
19	A	992	955	15.80
20	A	956	920	6.00
21	A	916	882	1.20
22	A	777	748	30.56
23	A	687	662	98.94
24	A	664	639	1.57
25	A	660	636	1.57
26	A	651	627	89.59
27	A	616	593	10.22
28	A	337	324	6.10
29	A	235	226	6.80
30	A	76	73	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-2.163	-0.022	0.000
H2	-2.555	0.492	-0.896
H3	-2.535	-1.058	-0.001
H4	-2.555	0.491	0.897
N5	0.170	1.075	-0.000
H6	-0.153	2.037	0.000
C7	-0.649	-0.070	-0.000
N8	0.124	-1.195	-0.000
C9	1.474	-0.743	0.000
H10	2.298	-1.449	0.000
C11	1.520	0.662	0.000
H12	2.344	1.367	-0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.1051	1.1009	1.1051	2.5775	2.8775	1.5149	2.5699	3.7079	4.6836	3.7461	4.7163
H2	1.1051		1.7904	1.7928	2.9267	2.9931	2.1801	3.2902	4.3087	5.3033	4.1760	5.0567
H3	1.1009	1.7904		1.7904	3.4447	3.9059	2.1297	2.6628	4.0219	4.8491	4.4054	5.4489
H4	1.1051	1.7928	1.7904		2.9273	2.9942	2.1801	3.2897	4.3084	5.3028	4.1763	5.0572
N5	2.5775	2.9267	3.4447	2.9273		1.0151	1.4072	2.2699	2.2376	3.3016	1.4122	2.1942
H6	2.8775	2.9931	3.9059	2.9942	1.0151		2.1647	3.2437	3.2216	4.2617	2.1657	2.5857
C7	1.5149	2.1801	2.1297	2.1801	1.4072	2.1647		1.3645	2.2272	3.2535	2.2892	3.3200
N8	2.5699	3.2902	2.6628	3.2897	2.2699	3.2437	1.3645		1.4238	2.1889	2.3233	3.3898
C9	3.7079	4.3087	4.0219	4.3084	2.2376	3.2216	2.2272	1.4238		1.0849	1.4061	2.2823
H10	4.6836	5.3033	4.8491	5.3028	3.3016	4.2617	3.2535	2.1889	1.0849		2.2501	2.8163
C11	3.7461	4.1760	4.4054	4.1763	1.4122	2.1657	2.2892	2.3233	1.4061	2.2501		1.0842
H12	4.7163	5.0567	5.4489	5.0572	2.1942	2.5857	3.3200	3.3898	2.2823	2.8163	1.0842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.749	C1	C7	N8	126.301
H2	C1	H3	108.506	H2	C1	H4	108.415
H2	C1	C7	111.678	H3	C1	H4	108.505
H3	C1	C7	107.964	H4	C1	C7	111.679
N5	C7	N8	109.950	N5	C11	C9	105.112
N5	C11	H12	122.485	H6	N5	C7	125.908
H6	N5	C11	125.518	C7	N5	C11	108.574
C7	N8	C9	106.003	N8	C9	H10	120.916
N8	C9	C11	110.361	C9	C11	H12	132.404
H10	C9	C11	128.723

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

using model chemistry: MP2/LANL2DZ

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

using model chemistry: MP2/LANL2DZ

States and conformations

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