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	hartrees
Energy at 0K	-225.856560
Energy at 298.15K	-225.862463
HF Energy	-225.856560
Nuclear repulsion energy	165.764294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3123	16.82
2	A₁	2982	2965	0.16
3	A₁	1671	1661	14.32
4	A₁	1368	1360	0.19
5	A₁	1295	1288	33.15
6	A₁	1235	1228	6.52
7	A₁	1011	1005	1.90
8	A₁	888	883	14.43
9	A₂	1083	1077	0.00
10	A₂	881	875	0.00
11	A₂	528	525	0.00
12	B₁	3022	3004	0.91
13	B₁	947	942	16.27
14	B₁	786	782	4.22
15	B₁	356	354	35.12
16	B₂	3126	3107	10.65
17	B₂	1730	1720	0.75
18	B₂	1338	1330	39.34
19	B₂	1172	1165	0.79
20	B₂	1048	1042	19.22
21	B₂	899	894	82.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.206
N2	0.000	0.997	0.285
N3	0.000	-0.997	0.285
C4	0.000	0.731	-0.955
C5	0.000	-0.731	-0.955
H6	-0.901	0.000	1.856
H7	0.901	0.000	1.856
H8	0.000	1.499	-1.741
H9	0.000	-1.499	-1.741

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3570	1.3570	2.2806	2.2806	1.1108	1.1108	3.3063	3.3063
N2	1.3570		1.9937	1.2681	2.1262	2.0669	2.0669	2.0875	3.2149
N3	1.3570	1.9937		2.1262	1.2681	2.0669	2.0669	3.2149	2.0875
C4	2.2806	1.2681	2.1262		1.4611	3.0402	3.0402	1.0997	2.3644
C5	2.2806	2.1262	1.2681	1.4611		3.0402	3.0402	2.3644	1.0997
H6	1.1108	2.0669	2.0669	3.0402	3.0402		1.8019	3.9994	3.9994
H7	1.1108	2.0669	2.0669	3.0402	3.0402	1.8019		3.9994	3.9994
H8	3.3063	2.0875	3.2149	1.0997	2.3644	3.9994	3.9994		2.9985
H9	3.3063	3.2149	2.0875	2.3644	1.0997	3.9994	3.9994	2.9985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.603	C1	N3	C5	120.603
N2	C1	N3	94.548	N2	C1	H6	113.384
N2	C1	H7	113.384	N2	C4	C5	102.124
N2	C4	H8	123.526	N3	C1	H6	113.384
N3	C1	H7	113.384	N3	C5	C4	102.124
N3	C5	H9	123.526	C4	C5	H9	134.350
C5	C4	H8	134.350	H6	C1	H7	108.399

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

using model chemistry: PBEPBEultrafine/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	0.147
2	N	-0.177
3	N	-0.177
4	C	0.013
5	C	0.013
6	H	0.083
7	H	0.083
8	H	0.008
9	H	0.008

<r²>	77.709
(<r²>)^1/2	8.815

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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