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	hartrees
Energy at 0K	-223.211848
Energy at 298.15K	-223.217579
HF Energy	-223.211848
Nuclear repulsion energy	164.120103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3537	3537	21.51
2	A₁	3393	3393	36.04
3	A₁	1844	1844	11.69
4	A₁	1547	1547	10.35
5	A₁	1430	1430	5.94
6	A₁	1340	1340	7.45
7	A₁	1076	1076	2.15
8	A₁	952	952	9.39
9	A₂	1200	1200	0.00
10	A₂	920	920	0.00
11	A₂	564	564	0.00
12	B₁	3496	3496	20.17
13	B₁	1058	1058	4.49
14	B₁	832	832	3.32
15	B₁	314	314	35.42
16	B₂	3519	3519	2.41
17	B₂	1909	1909	1.77
18	B₂	1418	1418	5.47
19	B₂	1282	1282	8.93
20	B₂	1105	1105	12.02
21	B₂	965	965	62.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.246
N2	0.000	0.999	0.279
N3	0.000	-0.999	0.279
C4	0.000	0.736	-0.966
C5	0.000	-0.736	-0.966
H6	-0.913	0.000	1.870
H7	0.913	0.000	1.870
H8	0.000	1.489	-1.761
H9	0.000	-1.489	-1.761

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3911	1.3911	2.3318	2.3318	1.1058	1.1058	3.3561	3.3561
N2	1.3911		1.9989	1.2724	2.1361	2.0894	2.0894	2.0981	3.2180
N3	1.3911	1.9989		2.1361	1.2724	2.0894	2.0894	3.2180	2.0981
C4	2.3318	1.2724	2.1361		1.4727	3.0694	3.0694	1.0950	2.3634
C5	2.3318	2.1361	1.2724	1.4727		3.0694	3.0694	2.3634	1.0950
H6	1.1058	2.0894	2.0894	3.0694	3.0694		1.8259	4.0299	4.0299
H7	1.1058	2.0894	2.0894	3.0694	3.0694	1.8259		4.0299	4.0299
H8	3.3561	2.0981	3.2180	1.0950	2.3634	4.0299	4.0299		2.9784
H9	3.3561	3.2180	2.0981	2.3634	1.0950	4.0299	4.0299	2.9784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	122.137	C1	N3	C5	122.137
N2	C1	N3	91.860	N2	C1	H6	113.110
N2	C1	H7	113.110	N2	C4	C5	101.933
N2	C4	H8	124.634	N3	C1	H6	113.110
N3	C1	H7	113.110	N3	C5	C4	101.933
N3	C5	H9	124.634	C4	C5	H9	133.433
C5	C4	H8	133.433	H6	C1	H7	111.293

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

using model chemistry: M06-2X/STO-3G

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	-0.000
2	N	-0.254
3	N	-0.254
4	C	0.014
5	C	0.014
6	H	0.141
7	H	0.141
8	H	0.100
9	H	0.100

<r²>	77.969
(<r²>)^1/2	8.830

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

using model chemistry: M06-2X/STO-3G

States and conformations

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