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	hartrees
Energy at 0K	-265.314815
Energy at 298.15K	-265.322448
HF Energy	-265.314815
Nuclear repulsion energy	224.257285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3560	3517	29.89
2	A	3202	3163	3.03
3	A	3173	3134	4.83
4	A	3080	3042	2.72
5	A	3013	2977	14.83
6	A	2963	2927	32.65
7	A	1543	1524	34.36
8	A	1474	1456	3.80
9	A	1446	1428	3.23
10	A	1432	1414	7.42
11	A	1390	1373	36.10
12	A	1367	1350	0.13
13	A	1346	1330	0.91
14	A	1241	1226	13.43
15	A	1159	1145	3.16
16	A	1103	1090	4.93
17	A	1072	1059	22.85
18	A	1022	1009	0.87
19	A	974	962	9.20
20	A	935	924	1.26
21	A	900	889	3.31
22	A	829	819	9.99
23	A	701	693	46.82
24	A	671	663	5.45
25	A	666	658	0.89
26	A	628	620	11.80
27	A	513	507	57.78
28	A	339	335	5.03
29	A	244	241	5.57
30	A	79	78	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	2.117	-0.024	0.000
H2	2.513	0.488	0.890
H3	2.493	-1.053	-0.001
H4	2.513	0.490	-0.889
N5	-0.167	1.051	-0.000
H6	0.156	2.012	-0.001
C7	0.625	-0.069	-0.000
N8	-0.123	-1.162	-0.000
C9	-1.433	-0.730	-0.000
H10	-2.262	-1.431	-0.000
C11	-1.487	0.644	0.000
H12	-2.311	1.349	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.1003	1.0952	1.1003	2.5245	2.8265	1.4920	2.5125	3.6194	4.5994	3.6656	4.6357
H2	1.1003		1.7799	1.7783	2.8794	2.9441	2.1595	3.2347	4.2244	5.2225	4.1009	4.9798
H3	1.0952	1.7799		1.7799	3.3915	3.8536	2.1106	2.6181	3.9391	4.7698	4.3267	5.3705
H4	1.1003	1.7783	1.7799		2.8787	2.9425	2.1596	3.2353	4.2247	5.2230	4.1007	4.9796
N5	2.5245	2.8794	3.3915	2.8787		1.0132	1.3722	2.2142	2.1854	3.2484	1.3818	2.1643
H6	2.8265	2.9441	3.8536	2.9425	1.0132		2.1328	3.1862	3.1689	4.2072	2.1383	2.5544
C7	1.4920	2.1595	2.1106	2.1596	1.3722	2.1328		1.3252	2.1622	3.1928	2.2299	3.2606
N8	2.5125	3.2347	2.6181	3.2353	2.2142	3.1862	1.3252		1.3796	2.1558	2.2636	3.3305
C9	3.6194	4.2244	3.9391	4.2247	2.1854	3.1689	2.1622	1.3796		1.0858	1.3748	2.2564
H10	4.5994	5.2225	4.7698	5.2230	3.2484	4.2072	3.1928	2.1558	1.0858		2.2149	2.7805
C11	3.6656	4.1009	4.3267	4.1007	1.3818	2.1383	2.2299	2.2636	1.3748	2.2149		1.0840
H12	4.6357	4.9798	5.3705	4.9796	2.1643	2.5544	3.2606	3.3305	2.2564	2.7805	1.0840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.565	C1	C7	N8	126.108
H2	C1	H3	108.329	H2	C1	H4	107.821
H2	C1	C7	111.941	H3	C1	H4	108.331
H3	C1	C7	108.359	H4	C1	C7	111.943
N5	C7	N8	110.327	N5	C11	C9	104.892
N5	C11	H12	122.273	H6	N5	C7	126.117
H6	N5	C11	125.758	C7	N5	C11	108.125
C7	N8	C9	106.124	N8	C9	H10	121.496
N8	C9	C11	110.532	C9	C11	H12	132.835
H10	C9	C11	127.972

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.282
2	H	0.093
3	H	0.113
4	H	0.093
5	N	-0.106
6	H	0.162
7	C	0.116
8	N	-0.215
9	C	-0.102
10	H	0.111
11	C	-0.111
12	H	0.128

	x	y	z	Total
	0.601	3.494	-0.000	3.545
CHELPG
AIM
ESP

	x	y	z
x	11.630	0.002	0.000
y	0.002	9.395	-0.000
z	0.000	-0.000	6.013

<r²>	139.956
(<r²>)^1/2	11.830

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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