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	hartrees
Energy at 0K	-46.006565
Energy at 298.15K	-46.014209
Nuclear repulsion energy	116.619250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3517	38.28
2	A	3267	3155	4.91
3	A	3236	3125	5.76
4	A	3158	3049	11.18
5	A	3096	2990	33.15
6	A	3044	2939	42.30
7	A	1588	1534	33.84
8	A	1519	1467	6.52
9	A	1492	1441	2.31
10	A	1483	1432	11.01
11	A	1426	1377	44.62
12	A	1411	1362	1.98
13	A	1374	1327	0.35
14	A	1258	1215	18.55
15	A	1179	1138	6.62
16	A	1121	1082	3.24
17	A	1089	1052	28.21
18	A	1045	1010	1.49
19	A	992	958	9.96
20	A	953	920	2.03
21	A	903	872	3.16
22	A	855	826	19.22
23	A	729	704	84.46
24	A	679	656	0.73
25	A	666	643	1.20
26	A	628	606	15.36
27	A	525	507	70.10
28	A	335	323	4.90
29	A	251	242	7.72
30	A	70	68	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-2.110	-0.044	-0.000
H2	-2.501	0.474	-0.895
H3	-2.488	-1.077	-0.001
H4	-2.502	0.472	0.895
N5	0.196	1.045	-0.001
H6	-0.131	2.008	0.003
C7	-0.594	-0.093	0.000
N8	0.155	-1.193	0.000
C9	1.475	-0.755	0.000
H10	2.305	-1.460	-0.000
C11	1.531	0.637	-0.000
H12	2.356	1.347	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.1052	1.1001	1.1052	2.5505	2.8512	1.5172	2.5399	3.6548	4.6372	3.7046	4.6776
H2	1.1052		1.7902	1.7897	2.8986	2.9628	2.1820	3.2613	4.2569	5.2580	4.1338	5.0154
H3	1.1001	1.7902		1.7901	3.4214	3.8826	2.1344	2.6450	3.9754	4.8083	4.3693	5.4163
H4	1.1052	1.7897	1.7901		2.9004	2.9631	2.1822	3.2610	4.2572	5.2582	4.1349	5.0166
N5	2.5505	2.8986	3.4214	2.9004		1.0174	1.3850	2.2382	2.2078	3.2746	1.3956	2.1806
H6	2.8512	2.9628	3.8826	2.9631	1.0174		2.1513	3.2139	3.1958	4.2383	2.1541	2.5727
C7	1.5172	2.1820	2.1344	2.1822	1.3850	2.1513		1.3309	2.1720	3.2055	2.2470	3.2823
N8	2.5399	3.2613	2.6450	3.2610	2.2382	3.2139	1.3309		1.3906	2.1671	2.2902	3.3611
C9	3.6548	4.2569	3.9754	4.2572	2.2078	3.1958	2.1720	1.3906		1.0895	1.3938	2.2796
H10	4.6372	5.2580	4.8083	5.2582	3.2746	4.2383	3.2055	2.1671	1.0895		2.2359	2.8078
C11	3.7046	4.1338	4.3693	4.1349	1.3956	2.1541	2.2470	2.2902	1.3938	2.2359		1.0880
H12	4.6776	5.0154	5.4163	5.0166	2.1806	2.5727	3.2823	3.3611	2.2796	2.8078	1.0880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	122.937	C1	C7	N8	126.079
H2	C1	H3	108.542	H2	C1	H4	108.128
H2	C1	C7	111.658	H3	C1	H4	108.530
H3	C1	C7	108.218	H4	C1	C7	111.676
N5	C7	N8	110.984	N5	C11	C9	104.644
N5	C11	H12	122.313	H6	N5	C7	126.472
H6	N5	C11	125.710	C7	N5	C11	107.818
C7	N8	C9	105.879	N8	C9	H10	121.330
N8	C9	C11	110.675	C9	C11	H12	133.043
H10	C9	C11	127.995

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

using model chemistry: B3LYP/CEP-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	-0.361
2	H	0.146
3	H	0.187
4	H	0.146
5	N	0.075
6	H	0.328
7	C	-0.645
8	N	0.221
9	C	-0.297
10	H	0.303
11	C	-0.415
12	H	0.310

	x	y	z	Total
	-0.586	3.669	0.005	3.716
CHELPG
AIM
ESP

	x	y	z
x	10.150	-0.068	-0.000
y	-0.068	8.360	-0.002
z	-0.000	-0.002	4.686

<r²>	116.068
(<r²>)^1/2	10.773

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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