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	hartrees
Energy at 0K	-223.930561
Energy at 298.15K	-223.936579
HF Energy	-223.434647
Nuclear repulsion energy	164.833494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3111	8.03
2	A₁	3089	2955	0.19
3	A₁	1681	1608	29.28
4	A₁	1503	1437	7.08
5	A₁	1373	1313	0.77
6	A₁	1241	1187	4.38
7	A₁	1019	974	18.13
8	A₁	900	861	5.92
9	A₂	1195	1143	0.00
10	A₂	885	847	0.00
11	A₂	566	541	0.00
12	B₁	3134	2998	0.22
13	B₁	1046	1001	19.34
14	B₁	830	794	12.44
15	B₁	367	351	42.20
16	B₂	3236	3096	11.63
17	B₂	1722	1648	0.58
18	B₂	1360	1301	10.33
19	B₂	1284	1229	3.65
20	B₂	1070	1023	28.18
21	B₂	985	943	76.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.230
N2	0.000	0.999	0.282
N3	0.000	-0.999	0.282
C4	0.000	0.745	-0.960
C5	0.000	-0.745	-0.960
H6	-0.904	0.000	1.848
H7	0.904	0.000	1.848
H8	0.000	1.481	-1.752
H9	0.000	-1.481	-1.752

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3773	1.3773	2.3132	2.3132	1.0950	1.0950	3.3293	3.3293
N2	1.3773		1.9973	1.2674	2.1402	2.0661	2.0661	2.0898	3.2067
N3	1.3773	1.9973		2.1402	1.2674	2.0661	2.0661	3.2067	2.0898
C4	2.3132	1.2674	2.1402		1.4890	3.0426	3.0426	1.0813	2.3621
C5	2.3132	2.1402	1.2674	1.4890		3.0426	3.0426	2.3621	1.0813
H6	1.0950	2.0661	2.0661	3.0426	3.0426		1.8075	3.9963	3.9963
H7	1.0950	2.0661	2.0661	3.0426	3.0426	1.8075		3.9963	3.9963
H8	3.3293	2.0898	3.2067	1.0813	2.3621	3.9963	3.9963		2.9619
H9	3.3293	3.2067	2.0898	2.3621	1.0813	3.9963	3.9963	2.9619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.955	C1	N3	C5	121.955
N2	C1	N3	92.952	N2	C1	H6	112.880
N2	C1	H7	112.880	N2	C4	C5	101.568
N2	C4	H8	125.503	N3	C1	H6	112.880
N3	C1	H7	112.880	N3	C5	C4	101.568
N3	C5	H9	125.503	C4	C5	H9	132.929
C5	C4	H8	132.929	H6	C1	H7	111.255

All results from a given calculation for C₃H₄N₂ (2H-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 (2H-Imidazole)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)