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	hartrees
Energy at 0K	-265.445325
Energy at 298.15K	-265.453128
Nuclear repulsion energy	225.386135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3526	49.97
2	A	3301	3173	2.24
3	A	3264	3137	6.26
4	A	3184	3061	2.32
5	A	3117	2996	15.41
6	A	3051	2932	31.81
7	A	1621	1558	36.65
8	A	1545	1485	4.72
9	A	1503	1444	14.26
10	A	1451	1394	7.88
11	A	1433	1378	22.12
12	A	1426	1371	6.55
13	A	1379	1326	1.49
14	A	1282	1232	12.88
15	A	1202	1155	2.05
16	A	1135	1091	5.30
17	A	1104	1061	26.81
18	A	1042	1001	1.60
19	A	1001	962	8.98
20	A	960	923	0.82
21	A	919	883	3.08
22	A	863	830	7.45
23	A	731	703	39.79
24	A	694	667	1.96
25	A	686	660	1.24
26	A	646	621	14.30
27	A	531	511	60.94
28	A	345	331	4.76
29	A	254	244	5.34
30	A	95	91	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	2.102	-0.023	0.000
H2	2.498	0.490	0.890
H3	2.477	-1.051	-0.001
H4	2.498	0.492	-0.888
N5	-0.167	1.048	0.000
H6	0.157	2.004	-0.001
C7	0.617	-0.068	-0.000
N8	-0.119	-1.159	-0.000
C9	-1.420	-0.727	-0.000
H10	-2.249	-1.429	0.000
C11	-1.478	0.640	0.000
H12	-2.303	1.344	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.1003	1.0948	1.1003	2.5089	2.8091	1.4859	2.4947	3.5918	4.5727	3.6412	4.6121
H2	1.1003		1.7798	1.7778	2.8646	2.9270	2.1547	3.2185	4.1983	5.1971	4.0776	4.9571
H3	1.0948	1.7798		1.7798	3.3760	3.8364	2.1039	2.5980	3.9106	4.7412	4.3019	5.3466
H4	1.1003	1.7778	1.7798		2.8641	2.9254	2.1547	3.2192	4.1986	5.1976	4.0774	4.9568
N5	2.5089	2.8646	3.3760	2.8641		1.0096	1.3641	2.2078	2.1729	3.2358	1.3732	2.1565
H6	2.8091	2.9270	3.8364	2.9254	1.0096		2.1231	3.1756	3.1540	4.1924	2.1294	2.5472
C7	1.4859	2.1547	2.1039	2.1547	1.3641	2.1231		1.3156	2.1408	3.1724	2.2118	3.2435
N8	2.4947	3.2185	2.5980	3.2192	2.2078	3.1756	1.3156		1.3713	2.1474	2.2556	3.3222
C9	3.5918	4.1983	3.9106	4.1986	2.1729	3.1540	2.1408	1.3713		1.0862	1.3689	2.2513
H10	4.5727	5.1971	4.7412	5.1976	3.2358	4.1924	3.1724	2.1474	1.0862		2.2083	2.7733
C11	3.6412	4.0776	4.3019	4.0774	1.3732	2.1294	2.2118	2.2556	1.3689	2.2083		1.0839
H12	4.6121	4.9571	5.3466	4.9568	2.1565	2.5472	3.2435	3.3222	2.2513	2.7733	1.0839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.303	C1	C7	N8	125.757
H2	C1	H3	108.350	H2	C1	H4	107.778
H2	C1	C7	111.986	H3	C1	H4	108.352
H3	C1	C7	108.269	H4	C1	C7	111.988
N5	C7	N8	110.941	N5	C11	C9	104.826
N5	C11	H12	122.279	H6	N5	C7	126.213
H6	N5	C11	125.981	C7	N5	C11	107.806
C7	N8	C9	105.620	N8	C9	H10	121.379
N8	C9	C11	110.807	C9	C11	H12	132.895
H10	C9	C11	127.814

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

using model chemistry: B1B95/cc-pVDZ

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	0.022
2	H	0.047
3	H	0.059
4	H	0.047
5	N	-0.104
6	H	0.093
7	C	0.038
8	N	-0.240
9	C	0.015
10	H	-0.012
11	C	0.030
12	H	0.004

	x	y	z	Total
	0.602	3.502	-0.001	3.553
CHELPG
AIM
ESP

	x	y	z
x	10.299	0.094	0.000
y	0.094	8.094	-0.000
z	0.000	-0.000	4.411

<r²>	138.227
(<r²>)^1/2	11.757

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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