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	hartrees
Energy at 0K	-226.003959
Energy at 298.15K	-226.009896
HF Energy	-226.003959
Nuclear repulsion energy	165.839249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3163	23.91
2	A₁	3000	3000	0.06
3	A₁	1650	1650	21.03
4	A₁	1372	1372	0.08
5	A₁	1340	1340	30.50
6	A₁	1236	1236	5.47
7	A₁	1009	1009	1.21
8	A₁	903	903	10.52
9	A₂	1105	1105	0.00
10	A₂	877	877	0.00
11	A₂	527	527	0.00
12	B₁	3039	3039	0.40
13	B₁	970	970	20.23
14	B₁	798	798	6.10
15	B₁	357	357	36.57
16	B₂	3147	3147	9.52
17	B₂	1710	1710	1.45
18	B₂	1339	1339	39.50
19	B₂	1197	1197	2.33
20	B₂	1056	1056	27.87
21	B₂	921	921	72.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.208
N2	0.000	0.997	0.285
N3	0.000	-0.997	0.285
C4	0.000	0.731	-0.954
C5	0.000	-0.731	-0.954
H6	-0.899	0.000	1.848
H7	0.899	0.000	1.848
H8	0.000	1.489	-1.741
H9	0.000	-1.489	-1.741

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3591	1.3591	2.2827	2.2827	1.1040	1.1040	3.3040	3.3040
N2	1.3591		1.9941	1.2671	2.1264	2.0611	2.0611	2.0847	3.2070
N3	1.3591	1.9941		2.1264	1.2671	2.0611	2.0611	3.2070	2.0847
C4	2.2827	1.2671	2.1264		1.4622	3.0328	3.0328	1.0926	2.3555
C5	2.2827	2.1264	1.2671	1.4622		3.0328	3.0328	2.3555	1.0926
H6	1.1040	2.0611	2.0611	3.0328	3.0328		1.7989	3.9889	3.9889
H7	1.1040	2.0611	2.0611	3.0328	3.0328	1.7989		3.9889	3.9889
H8	3.3040	2.0847	3.2070	1.0926	2.3555	3.9889	3.9889		2.9781
H9	3.3040	3.2070	2.0847	2.3555	1.0926	3.9889	3.9889	2.9781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.690	C1	N3	C5	120.690
N2	C1	N3	94.385	N2	C1	H6	113.206
N2	C1	H7	113.206	N2	C4	C5	102.117
N2	C4	H8	123.957	N3	C1	H6	113.206
N3	C1	H7	113.206	N3	C5	C4	102.117
N3	C5	H9	123.957	C4	C5	H9	133.926
C5	C4	H8	133.926	H6	C1	H7	109.118

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

using model chemistry: B97D3/aug-cc-pVDZ

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	1.000
2	N	-0.294
3	N	-0.294
4	C	0.427
5	C	0.427
6	H	-0.313
7	H	-0.313
8	H	-0.321
9	H	-0.321

<r²>	78.188
(<r²>)^1/2	8.842

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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