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	hartrees
Energy at 0K	-265.473796
Energy at 298.15K	-265.481572
Nuclear repulsion energy	225.448467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3506	44.91
2	A	3324	3152	3.40
3	A	3292	3122	7.54
4	A	3198	3033	3.17
5	A	3131	2969	18.16
6	A	3072	2914	31.13
7	A	1636	1551	39.57
8	A	1557	1476	4.50
9	A	1532	1452	2.67
10	A	1517	1438	8.95
11	A	1479	1402	43.26
12	A	1449	1374	0.26
13	A	1424	1351	1.12
14	A	1304	1236	14.88
15	A	1219	1156	2.89
16	A	1156	1096	4.64
17	A	1127	1068	27.52
18	A	1076	1021	2.33
19	A	1022	969	8.39
20	A	983	932	1.16
21	A	934	886	3.03
22	A	864	819	10.37
23	A	732	694	38.58
24	A	697	661	5.54
25	A	689	653	1.28
26	A	650	616	16.49
27	A	525	498	80.56
28	A	348	330	5.34
29	A	254	241	6.26
30	A	83	79	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	2.105	-0.022	0.000
H2	2.500	0.487	0.886
H3	2.479	-1.046	-0.001
H4	2.500	0.489	-0.884
N5	-0.168	1.048	0.000
H6	0.155	2.002	-0.001
C7	0.617	-0.068	-0.000
N8	-0.119	-1.158	-0.000
C9	-1.421	-0.727	0.000
H10	-2.244	-1.428	0.000
C11	-1.481	0.639	0.000
H12	-2.301	1.338	-0.001

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0955	1.0901	1.0955	2.5123	2.8109	1.4888	2.4968	3.5959	4.5702	3.6459	4.6116
H2	1.0955		1.7715	1.7702	2.8668	2.9297	2.1542	3.2170	4.1995	5.1919	4.0810	4.9564
H3	1.0901	1.7715		1.7715	3.3750	3.8331	2.1031	2.5998	3.9129	4.7378	4.3029	5.3418
H4	1.0955	1.7702	1.7715		2.8663	2.9278	2.1542	3.2178	4.2001	5.1928	4.0809	4.9558
N5	2.5123	2.8668	3.3750	2.8663		1.0070	1.3645	2.2059	2.1727	3.2306	1.3748	2.1530
H6	2.8109	2.9297	3.8331	2.9278	1.0070		2.1211	3.1711	3.1511	4.1848	2.1288	2.5440
C7	1.4888	2.1542	2.1031	2.1542	1.3645	2.1211		1.3144	2.1418	3.1672	2.2134	3.2395
N8	2.4968	3.2170	2.5998	3.2178	2.2059	3.1711	1.3144		1.3716	2.1421	2.2540	3.3154
C9	3.5959	4.1995	3.9129	4.2001	2.1727	3.1511	2.1418	1.3716		1.0805	1.3670	2.2450
H10	4.5702	5.1919	4.7378	5.1928	3.2306	4.1848	3.1672	2.1421	1.0805		2.2027	2.7664
C11	3.6459	4.0810	4.3029	4.0809	1.3748	2.1288	2.2134	2.2540	1.3670	2.2027		1.0785
H12	4.6116	4.9564	5.3418	4.9558	2.1530	2.5440	3.2395	3.3154	2.2450	2.7664	1.0785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.344	C1	C7	N8	125.806
H2	C1	H3	108.295	H2	C1	H4	107.780
H2	C1	C7	112.033	H3	C1	H4	108.294
H3	C1	C7	108.278	H4	C1	C7	112.036
N5	C7	N8	110.850	N5	C11	C9	104.825
N5	C11	H12	122.246	H6	N5	C7	126.200
H6	N5	C11	126.000	C7	N5	C11	107.799
C7	N8	C9	105.746	N8	C9	H10	121.293
N8	C9	C11	110.780	C9	C11	H12	132.929
H10	C9	C11	127.927

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

using model chemistry: mPW1PW91/6-31G*

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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Number	Element	Mulliken
1	C	-0.604
2	H	0.188
3	H	0.221
4	H	0.187
5	N	-0.631
6	H	0.354
7	C	0.490
8	N	-0.481
9	C	-0.067
10	H	0.167
11	C	-0.009
12	H	0.184

	x	y	z	Total
	0.498	3.605	-0.002	3.639
CHELPG
AIM
ESP

<r²>	138.057
(<r²>)^1/2	11.750

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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