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	hartrees
Energy at 0K	-224.877561
Energy at 298.15K	-224.883497
HF Energy	-224.877561
Nuclear repulsion energy	166.947860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3101	13.47
2	A₁	2994	2938	1.84
3	A₁	1711	1679	16.21
4	A₁	1392	1366	0.09
5	A₁	1327	1302	40.20
6	A₁	1258	1235	6.85
7	A₁	1036	1016	1.96
8	A₁	914	897	13.08
9	A₂	1096	1076	0.00
10	A₂	889	872	0.00
11	A₂	541	531	0.00
12	B₁	3032	2975	2.77
13	B₁	958	940	13.37
14	B₁	796	781	4.36
15	B₁	376	369	43.65
16	B₂	3145	3087	7.75
17	B₂	1780	1747	0.08
18	B₂	1365	1339	32.18
19	B₂	1192	1170	0.15
20	B₂	1063	1043	24.46
21	B₂	904	887	85.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.192
N2	0.000	0.996	0.284
N3	0.000	-0.996	0.284
C4	0.000	0.722	-0.945
C5	0.000	-0.722	-0.945
H6	-0.896	0.000	1.842
H7	0.896	0.000	1.842
H8	0.000	1.479	-1.737
H9	0.000	-1.479	-1.737

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3471	1.3471	2.2551	2.2551	1.1076	1.1076	3.2805	3.2805
N2	1.3471		1.9914	1.2590	2.1123	2.0547	2.0547	2.0779	3.1948
N3	1.3471	1.9914		2.1123	1.2590	2.0547	2.0547	3.1948	2.0779
C4	2.2551	1.2590	2.1123		1.4446	3.0152	3.0152	1.0952	2.3391
C5	2.2551	2.1123	1.2590	1.4446		3.0152	3.0152	2.3391	1.0952
H6	1.1076	2.0547	2.0547	3.0152	3.0152		1.7928	3.9747	3.9747
H7	1.1076	2.0547	2.0547	3.0152	3.0152	1.7928		3.9747	3.9747
H8	3.2805	2.0779	3.1948	1.0952	2.3391	3.9747	3.9747		2.9572
H9	3.2805	3.1948	2.0779	2.3391	1.0952	3.9747	3.9747	2.9572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.799	C1	N3	C5	119.799
N2	C1	N3	95.316	N2	C1	H6	113.303
N2	C1	H7	113.303	N2	C4	C5	102.542
N2	C4	H8	123.781	N3	C1	H6	113.303
N3	C1	H7	113.303	N3	C5	C4	102.542
N3	C5	H9	123.781	C4	C5	H9	133.677
C5	C4	H8	133.677	H6	C1	H7	108.067

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

using model chemistry: LSDA/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	-0.174
2	N	-0.298
3	N	-0.298
4	C	-0.039
5	C	-0.039
6	H	0.247
7	H	0.247
8	H	0.177
9	H	0.177

<r²>	76.741
(<r²>)^1/2	8.760

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

using model chemistry: LSDA/6-31G*

States and conformations

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