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	hartrees
Energy at 0K	-226.113462
Energy at 298.15K	-226.119312
HF Energy	-226.113462
Nuclear repulsion energy	158.895416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	3100	25.54
2	A₁	2980	2955	3.62
3	A₁	1484	1472	7.67
4	A₁	1388	1377	10.01
5	A₁	1313	1302	8.21
6	A₁	957	949	0.24
7	A₁	939	932	2.60
8	A₁	812	805	4.82
9	A₂	1153	1144	0.00
10	A₂	934	927	0.00
11	A₂	559	555	0.00
12	B₁	3009	2985	3.38
13	B₁	993	985	17.60
14	B₁	801	795	0.97
15	B₁	391	388	29.29
16	B₂	3111	3085	17.40
17	B₂	1586	1573	0.31
18	B₂	1257	1247	0.44
19	B₂	1233	1223	0.00
20	B₂	918	911	77.94
21	B₂	864	857	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.153
N2	0.000	1.092	0.286
N3	0.000	-1.092	0.286
C4	0.000	0.748	-0.919
C5	0.000	-0.748	-0.919
H6	-0.890	0.000	1.783
H7	0.890	0.000	1.783
H8	0.000	1.459	-1.732
H9	0.000	-1.459	-1.732

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3943	1.3943	2.2029	2.2029	1.0906	1.0906	3.2332	3.2332
N2	1.3943		2.1834	1.2529	2.1989	2.0558	2.0558	2.0510	3.2526
N3	1.3943	2.1834		2.1989	1.2529	2.0558	2.0558	3.2526	2.0510
C4	2.2029	1.2529	2.1989		1.4955	2.9415	2.9415	1.0804	2.3520
C5	2.2029	2.1989	1.2529	1.4955		2.9415	2.9415	2.3520	1.0804
H6	1.0906	2.0558	2.0558	2.9415	2.9415		1.7808	3.9086	3.9086
H7	1.0906	2.0558	2.0558	2.9415	2.9415	1.7808		3.9086	3.9086
H8	3.2332	2.0510	3.2526	1.0804	2.3520	3.9086	3.9086		2.9186
H9	3.2332	3.2526	2.0510	2.3520	1.0804	3.9086	3.9086	2.9186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.533	C1	N3	C5	112.533
N2	C1	N3	103.066	N2	C1	H6	111.054
N2	C1	H7	111.054	N2	C4	C5	105.934
N2	C4	H8	122.872	N3	C1	H6	111.054
N3	C1	H7	111.054	N3	C5	C4	105.934
N3	C5	H9	122.872	C4	C5	H9	131.194
C5	C4	H8	131.194	H6	C1	H7	109.451

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

using model chemistry: BLYP/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	-0.062
2	N	-0.329
3	N	-0.329
4	C	0.050
5	C	0.050
6	H	0.180
7	H	0.180
8	H	0.130
9	H	0.130

<r²>	82.755
(<r²>)^1/2	9.097

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

using model chemistry: BLYP/6-31G*

States and conformations

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