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	hartrees
Energy at 0K	-223.937718
Energy at 298.15K	-223.943722
HF Energy	-223.434032
Nuclear repulsion energy	164.596361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3140	8.53
2	A₁	3080	2985	0.40
3	A₁	1672	1620	31.22
4	A₁	1501	1454	5.73
5	A₁	1362	1320	0.54
6	A₁	1233	1195	4.48
7	A₁	1012	981	19.61
8	A₁	867	841	5.72
9	A₂	1194	1157	0.00
10	A₂	883	855	0.00
11	A₂	561	544	0.00
12	B₁	3126	3029	0.37
13	B₁	1046	1014	18.51
14	B₁	826	801	12.47
15	B₁	365	354	41.74
16	B₂	3223	3124	13.28
17	B₂	1706	1654	0.31
18	B₂	1348	1306	10.12
19	B₂	1276	1237	5.59
20	B₂	1061	1028	28.26
21	B₂	976	946	79.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.232
N2	0.000	0.999	0.282
N3	0.000	-0.999	0.282
C4	0.000	0.748	-0.962
C5	0.000	-0.748	-0.962
H6	-0.904	0.000	1.850
H7	0.904	0.000	1.850
H8	0.000	1.487	-1.752
H9	0.000	-1.487	-1.752

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3784	1.3784	2.3178	2.3178	1.0952	1.0952	3.3342	3.3342
N2	1.3784		1.9975	1.2688	2.1444	2.0672	2.0672	2.0920	3.2119
N3	1.3784	1.9975		2.1444	1.2688	2.0672	2.0672	3.2119	2.0920
C4	2.3178	1.2688	2.1444		1.4962	3.0467	3.0467	1.0819	2.3706
C5	2.3178	2.1444	1.2688	1.4962		3.0467	3.0467	2.3706	1.0819
H6	1.0952	2.0672	2.0672	3.0467	3.0467		1.8088	4.0004	4.0004
H7	1.0952	2.0672	2.0672	3.0467	3.0467	1.8088		4.0004	4.0004
H8	3.3342	2.0920	3.2119	1.0819	2.3706	4.0004	4.0004		2.9736
H9	3.3342	3.2119	2.0920	2.3706	1.0819	4.0004	4.0004	2.9736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	122.173	C1	N3	C5	122.173
N2	C1	N3	92.867	N2	C1	H6	112.875
N2	C1	H7	112.875	N2	C4	C5	101.393
N2	C4	H8	125.548	N3	C1	H6	112.875
N3	C1	H7	112.875	N3	C5	C4	101.393
N3	C5	H9	125.548	C4	C5	H9	133.058
C5	C4	H8	133.058	H6	C1	H7	111.332

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

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

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