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	hartrees
Energy at 0K	-265.254154
Energy at 298.15K
HF Energy	-264.967829
Nuclear repulsion energy	224.679006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3480	44.60
2	A	3320	3150	3.72
3	A	3291	3123	6.43
4	A	3197	3033	4.16
5	A	3133	2972	20.24
6	A	3077	2919	29.78
7	A	1614	1531	34.80
8	A	1554	1474	0.96
9	A	1534	1455	7.69
10	A	1532	1454	4.29
11	A	1472	1396	42.11
12	A	1457	1383	0.51
13	A	1417	1344	1.18
14	A	1299	1232	15.48
15	A	1204	1142	4.25
16	A	1150	1091	2.25
17	A	1122	1065	24.13
18	A	1087	1032	1.33
19	A	1022	970	9.87
20	A	983	932	1.44
21	A	932	884	3.13
22	A	840	797	13.28
23	A	717	681	30.59
24	A	685	650	6.60
25	A	684	649	1.41
26	A	642	609	19.84
27	A	499	473	77.97
28	A	349	331	5.12
29	A	251	238	6.04
30	A	78	74	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	2.113	-0.025	0.000
H2	2.504	0.487	0.886
H3	2.488	-1.048	-0.001
H4	2.504	0.490	-0.884
N5	-0.163	1.054	0.000
H6	0.163	2.009	-0.001
C7	0.618	-0.073	-0.000
N8	-0.120	-1.163	-0.000
C9	-1.432	-0.727	-0.000
H10	-2.256	-1.426	0.000
C11	-1.484	0.643	-0.000
H12	-2.304	1.344	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0950	1.0895	1.0950	2.5192	2.8179	1.4966	2.5075	3.6146	4.5887	3.6592	4.6249
H2	1.0950		1.7729	1.7703	2.8666	2.9295	2.1578	3.2243	4.2131	5.2057	4.0881	4.9632
H3	1.0895	1.7729		1.7729	3.3833	3.8406	2.1090	2.6113	3.9336	4.7593	4.3173	5.3562
H4	1.0950	1.7703	1.7729		2.8660	2.9271	2.1578	3.2251	4.2135	5.2064	4.0878	4.9628
N5	2.5192	2.8666	3.3833	2.8660		1.0093	1.3714	2.2177	2.1865	3.2449	1.3835	2.1606
H6	2.8179	2.9295	3.8406	2.9271	1.0093		2.1316	3.1851	3.1668	4.2013	2.1400	2.5550
C7	1.4966	2.1578	2.1090	2.1578	1.3714	2.1316		1.3164	2.1515	3.1760	2.2207	3.2477
N8	2.5075	3.2243	2.6113	3.2251	2.2177	3.1851	1.3164		1.3826	2.1515	2.2633	3.3252
C9	3.6146	4.2131	3.9336	4.2135	2.1865	3.1668	2.1515	1.3826		1.0805	1.3705	2.2470
H10	4.5887	5.2057	4.7593	5.2064	3.2449	4.2013	3.1760	2.1515	1.0805		2.2081	2.7707
C11	3.6592	4.0881	4.3173	4.0878	1.3835	2.1400	2.2207	2.2633	1.3705	2.2081		1.0790
H12	4.6249	4.9632	5.3562	4.9628	2.1606	2.5550	3.2477	3.3252	2.2470	2.7707	1.0790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	122.838	C1	C7	N8	125.982
H2	C1	H3	108.504	H2	C1	H4	107.874
H2	C1	C7	111.806	H3	C1	H4	108.505
H3	C1	C7	108.248	H4	C1	C7	111.808
N5	C7	N8	111.181	N5	C11	C9	105.108
N5	C11	H12	122.166	H6	N5	C7	126.439
H6	N5	C11	126.135	C7	N5	C11	107.426
C7	N8	C9	105.693	N8	C9	H10	121.250
N8	C9	C11	110.592	C9	C11	H12	132.726
H10	C9	C11	128.158

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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