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	hartrees
Energy at 0K	-45.956688
Energy at 298.15K	-45.964405
Nuclear repulsion energy	117.120437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3532	50.24
2	A	3290	3150	3.60
3	A	3257	3118	6.52
4	A	3198	3062	8.05
5	A	3143	3009	25.88
6	A	3076	2945	34.48
7	A	1616	1546	39.80
8	A	1545	1479	8.51
9	A	1503	1438	5.93
10	A	1477	1414	11.86
11	A	1445	1384	42.81
12	A	1423	1362	1.68
13	A	1394	1334	1.26
14	A	1280	1225	16.81
15	A	1209	1158	3.31
16	A	1128	1080	8.95
17	A	1106	1058	27.25
18	A	1039	995	2.22
19	A	993	950	8.37
20	A	958	917	1.03
21	A	896	857	3.31
22	A	873	836	14.79
23	A	745	713	79.44
24	A	689	659	0.00
25	A	674	645	1.07
26	A	634	606	21.65
27	A	568	543	67.77
28	A	334	320	4.88
29	A	256	245	7.17
30	A	72	69	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	2.129	-0.023	-0.000
H2	2.521	0.492	0.894
H3	2.506	-1.054	-0.001
H4	2.521	0.493	-0.893
N5	-0.167	1.057	0.000
H6	0.160	2.017	-0.000
C7	0.619	-0.073	-0.000
N8	-0.125	-1.171	0.000
C9	-1.436	-0.737	0.000
H10	-2.268	-1.440	0.000
C11	-1.492	0.654	-0.000
H12	-2.318	1.362	-0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.1030	1.0981	1.1030	2.5371	2.8351	1.5112	2.5301	3.6363	4.6201	3.6844	4.6576
H2	1.1030		1.7860	1.7864	2.8882	2.9495	2.1761	3.2504	4.2387	5.2406	4.1149	4.9969
H3	1.0981	1.7860		1.7860	3.4059	3.8646	2.1268	2.6335	3.9547	4.7895	4.3480	5.3949
H4	1.1030	1.7864	1.7860		2.8876	2.9482	2.1761	3.2510	4.2390	5.2411	4.1146	4.9964
N5	2.5371	2.8882	3.4059	2.8876		1.0142	1.3763	2.2288	2.1979	3.2637	1.3857	2.1725
H6	2.8351	2.9495	3.8646	2.9482	1.0142		2.1399	3.2012	3.1835	4.2248	2.1423	2.5630
C7	1.5112	2.1761	2.1268	2.1761	1.3763	2.1399		1.3265	2.1596	3.1942	2.2330	3.2685
N8	2.5301	3.2504	2.6335	3.2510	2.2288	3.2012	1.3265		1.3811	2.1598	2.2807	3.3506
C9	3.6363	4.2387	3.9547	4.2390	2.1979	3.1835	2.1596	1.3811		1.0892	1.3924	2.2770
H10	4.6201	5.2406	4.7895	5.2411	3.2637	4.2248	3.1942	2.1598	1.0892		2.2332	2.8028
C11	3.6844	4.1149	4.3480	4.1146	1.3857	2.1423	2.2330	2.2807	1.3924	2.2332		1.0874
H12	4.6576	4.9969	5.3949	4.9964	2.1725	2.5630	3.2685	3.3506	2.2770	2.8028	1.0874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	122.894	C1	C7	N8	126.022
H2	C1	H3	108.472	H2	C1	H4	108.161
H2	C1	C7	111.745	H3	C1	H4	108.473
H3	C1	C7	108.147	H4	C1	C7	111.747
N5	C7	N8	111.085	N5	C11	C9	104.590
N5	C11	H12	122.456	H6	N5	C7	126.391
H6	N5	C11	125.715	C7	N5	C11	107.895
C7	N8	C9	105.790	N8	C9	H10	121.481
N8	C9	C11	110.641	C9	C11	H12	132.955
H10	C9	C11	127.878

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

using model chemistry: B1B95/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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Number	Element	Mulliken
1	C	-0.313
2	H	0.140
3	H	0.180
4	H	0.140
5	N	0.105
6	H	0.340
7	C	-0.729
8	N	0.254
9	C	-0.307
10	H	0.300
11	C	-0.420
12	H	0.307

	x	y	z	Total
	0.579	3.754	-0.000	3.799
CHELPG
AIM
ESP

	x	y	z
x	9.883	0.069	0.000
y	0.069	8.189	-0.000
z	0.000	-0.000	4.627

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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