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	hartrees
Energy at 0K	-224.045981
Energy at 298.15K	-224.052016
HF Energy	-223.544726
Nuclear repulsion energy	160.697596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3518	66.49
2	A'	3292	3201	1.78
3	A'	3270	3179	2.85
4	A'	3266	3176	1.86
5	A'	1545	1502	20.73
6	A'	1479	1438	6.87
7	A'	1427	1387	22.01
8	A'	1338	1301	9.68
9	A'	1282	1247	5.39
10	A'	1169	1136	1.24
11	A'	1097	1067	3.73
12	A'	1082	1052	41.08
13	A'	1040	1011	9.77
14	A'	965	939	2.21
15	A'	923	897	8.89
16	A"	871	847	1.23
17	A"	842	819	25.46
18	A"	755	734	38.27
19	A"	680	661	8.73
20	A"	651	633	27.94
21	A"	613	596	146.82

Atom	x (Å)	y (Å)
N1	0.000	1.123
C2	-1.113	0.288
C3	1.135	0.298
N4	-0.760	-0.998
C5	0.660	-0.996
H6	-0.002	2.134
H7	-2.125	0.666
H8	2.139	0.696
H9	1.220	-1.918

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3912	1.4026	2.2522	2.2186	1.0115	2.1740	2.1815	3.2764
C2	1.3912		2.2483	1.3336	2.1890	2.1545	1.0802	3.2780	3.2115
C3	1.4026	2.2483		2.2957	1.3787	2.1591	3.2810	1.0801	2.2182
N4	2.2522	1.3336	2.2957		1.4195	3.2221	2.1520	3.3575	2.1836
C5	2.2186	2.1890	1.3787	1.4195		3.1989	3.2429	2.2473	1.0794
H6	1.0115	2.1545	2.1591	3.2221	3.1989		2.5818	2.5794	4.2324
H7	2.1740	1.0802	3.2810	2.1520	3.2429	2.5818		4.2648	4.2272
H8	2.1815	3.2780	1.0801	3.3575	2.2473	2.5794	4.2648		2.7707
H9	3.2764	3.2115	2.2182	2.1836	1.0794	4.2324	4.2272	2.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.478	N1	C2	H7	122.710
N1	C3	C5	105.816	N1	C3	H8	122.435
C2	N1	C3	107.170	C2	N1	H6	126.742
C2	N4	C5	105.292	C3	N1	H6	126.088
C3	C5	N4	110.244	C3	C5	H9	128.540
N4	C2	H7	125.812	N4	C5	H9	121.216
C5	C3	H8	131.749

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: CCD/3-21G

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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All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: CCD/3-21G

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)