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	hartrees
Energy at 0K	-45.941164
Energy at 298.15K	-45.949005
Nuclear repulsion energy	116.147520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3548	26.66
2	A	3268	3185	10.88
3	A	3241	3159	4.01
4	A	3126	3047	9.64
5	A	3055	2977	35.14
6	A	2990	2913	47.24
7	A	1566	1526	45.07
8	A	1516	1478	1.38
9	A	1509	1470	11.73
10	A	1484	1446	8.06
11	A	1438	1401	1.82
12	A	1399	1363	26.45
13	A	1356	1321	2.83
14	A	1273	1241	21.92
15	A	1160	1130	9.16
16	A	1108	1080	3.36
17	A	1099	1071	25.74
18	A	1077	1050	1.80
19	A	994	969	13.66
20	A	960	935	4.20
21	A	920	897	2.27
22	A	871	848	13.02
23	A	745	726	63.23
24	A	677	660	0.62
25	A	666	649	1.59
26	A	638	622	70.87
27	A	614	599	49.22
28	A	341	332	5.92
29	A	244	238	6.11
30	A	96	94	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-2.118	-0.045	-0.000
H2	-2.514	0.467	-0.889
H3	-2.487	-1.073	-0.002
H4	-2.515	0.464	0.890
N5	0.200	1.054	-0.000
H6	-0.119	2.013	0.001
C7	-0.610	-0.086	0.000
N8	0.149	-1.198	-0.000
C9	1.489	-0.757	0.000
H10	2.306	-1.463	0.000
C11	1.542	0.632	-0.000
H12	2.367	1.329	-0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0992	1.0928	1.0992	2.5646	2.8693	1.5080	2.5436	3.6767	4.6459	3.7221	4.6909
H2	1.0992		1.7775	1.7782	2.9153	2.9871	2.1725	3.2643	4.2797	5.2681	4.1558	5.0361
H3	1.0928	1.7775		1.7774	3.4269	3.8907	2.1208	2.6394	3.9890	4.8091	4.3754	5.4164
H4	1.0992	1.7782	1.7774		2.9166	2.9885	2.1726	3.2637	4.2795	5.2677	4.1568	5.0374
N5	2.5646	2.9153	3.4269	2.9166		1.0108	1.3981	2.2524	2.2231	3.2827	1.4073	2.1852
H6	2.8693	2.9871	3.8907	2.9885	1.0108		2.1559	3.2224	3.2029	4.2390	2.1600	2.5784
C7	1.5080	2.1725	2.1208	2.1726	1.3981	2.1559		1.3469	2.2043	3.2257	2.2691	3.2967
N8	2.5436	3.2643	2.6394	3.2637	2.2524	3.2224	1.3469		1.4107	2.1731	2.2999	3.3623
C9	3.6767	4.2797	3.9890	4.2795	2.2231	3.2029	2.2043	1.4107		1.0802	1.3901	2.2630
H10	4.6459	5.2681	4.8091	5.2677	3.2827	4.2390	3.2257	2.1731	1.0802		2.2309	2.7933
C11	3.7221	4.1558	4.3754	4.1568	1.4073	2.1600	2.2691	2.2999	1.3901	2.2309		1.0800
H12	4.6909	5.0361	5.4164	5.0374	2.1852	2.5784	3.2967	3.3623	2.2630	2.7933	1.0800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.847	C1	C7	N8	125.888
H2	C1	H3	108.364	H2	C1	H4	107.966
H2	C1	C7	111.917	H3	C1	H4	108.358
H3	C1	C7	108.197	H4	C1	C7	111.926
N5	C7	N8	110.265	N5	C11	C9	105.254
N5	C11	H12	122.395	H6	N5	C7	126.256
H6	N5	C11	125.777	C7	N5	C11	107.967
C7	N8	C9	106.111	N8	C9	H10	120.902
N8	C9	C11	110.402	C9	C11	H12	132.351
H10	C9	C11	128.696

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

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	C	-0.649
2	H	0.162
3	H	0.193
4	H	0.162
5	N	-0.236
6	H	0.316
7	C	-0.029
8	N	0.082
9	C	-0.217
10	H	0.167
11	C	-0.138
12	H	0.185

	x	y	z	Total
	-0.489	3.938	0.002	3.968
CHELPG
AIM
ESP

	x	y	z
x	10.522	-0.091	0.005
y	-0.091	8.679	-0.001
z	0.005	-0.001	5.099

<r²>	117.381
(<r²>)^1/2	10.834

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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