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	hartrees
Energy at 0K	-264.716219
Energy at 298.15K	-264.723963
HF Energy	-263.855796
Nuclear repulsion energy	224.847058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3720	3492	63.53
2	A	3341	3135	2.99
3	A	3312	3109	5.14
4	A	3220	3022	3.51
5	A	3165	2970	16.89
6	A	3103	2912	22.05
7	A	1662	1560	36.53
8	A	1583	1486	5.66
9	A	1567	1471	6.94
10	A	1543	1448	8.66
11	A	1517	1424	50.92
12	A	1475	1385	0.11
13	A	1447	1358	0.64
14	A	1321	1240	16.46
15	A	1215	1140	5.27
16	A	1172	1100	1.74
17	A	1143	1073	26.16
18	A	1096	1029	1.14
19	A	1039	975	8.05
20	A	1002	941	2.23
21	A	947	888	2.80
22	A	828	777	18.83
23	A	718	674	30.53
24	A	695	653	1.51
25	A	685	643	8.57
26	A	638	599	24.10
27	A	484	454	84.60
28	A	355	333	5.58
29	A	256	240	7.19
30	A	79	74	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.111	-0.022	0.000
H2	-2.499	0.491	-0.886
H3	-2.483	-1.048	-0.001
H4	-2.499	0.490	0.887
N5	0.166	1.050	-0.000
H6	-0.161	2.004	0.000
C7	-0.617	-0.071	-0.000
N8	0.117	-1.163	-0.000
C9	1.429	-0.726	-0.000
H10	2.252	-1.426	0.000
C11	1.484	0.641	0.000
H12	2.306	1.340	-0.001

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0954	1.0908	1.0954	2.5168	2.8124	1.4946	2.5032	3.6093	4.5836	3.6558	4.6226
H2	1.0954		1.7757	1.7735	2.8636	2.9229	2.1548	3.2197	4.2067	5.1997	4.0834	4.9595
H3	1.0908	1.7757		1.7757	3.3789	3.8347	2.1059	2.6027	3.9251	4.7503	4.3114	5.3513
H4	1.0954	1.7735	1.7757		2.8640	2.9233	2.1548	3.2193	4.2065	5.1993	4.0835	4.9600
N5	2.5168	2.8636	3.3789	2.8640		1.0082	1.3676	2.2136	2.1793	3.2379	1.3804	2.1599
H6	2.8124	2.9229	3.8347	2.9233	1.0082		2.1246	3.1790	3.1589	4.1937	2.1363	2.5549
C7	1.4946	2.1548	2.1059	2.1548	1.3676	2.1246		1.3159	2.1484	3.1733	2.2186	3.2461
N8	2.5032	3.2197	2.6027	3.2193	2.2136	3.1790	1.3159		1.3827	2.1512	2.2630	3.3250
C9	3.6093	4.2067	3.9251	4.2065	2.1793	3.1589	2.1484	1.3827		1.0807	1.3676	2.2442
H10	4.5836	5.1997	4.7503	5.1993	3.2379	4.1937	3.1733	2.1512	1.0807		2.2048	2.7663
C11	3.6558	4.0834	4.3114	4.0835	1.3804	2.1363	2.2186	2.2630	1.3676	2.2048		1.0792
H12	4.6226	4.9595	5.3513	4.9600	2.1599	2.5549	3.2461	3.3250	2.2442	2.7663	1.0792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.063	C1	C7	N8	125.796
H2	C1	H3	108.626	H2	C1	H4	108.096
H2	C1	C7	111.674	H3	C1	H4	108.626
H3	C1	C7	108.062	H4	C1	C7	111.674
N5	C7	N8	111.141	N5	C11	C9	104.945
N5	C11	H12	122.373	H6	N5	C7	126.165
H6	N5	C11	126.157	C7	N5	C11	107.678
C7	N8	C9	105.499	N8	C9	H10	121.195
N8	C9	C11	110.738	C9	C11	H12	132.683
H10	C9	C11	128.068

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

using model chemistry: MP3/6-31G*

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

using model chemistry: MP3/6-31G*

States and conformations

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