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	hartrees
Energy at 0K	-222.854655
Energy at 298.15K	-222.860298
HF Energy	-222.755911
Nuclear repulsion energy	163.277599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3518	3518	11.72
2	A₁	3365	3365	22.46
3	A₁	1776	1776	11.11
4	A₁	1557	1557	9.92
5	A₁	1418	1418	2.62
6	A₁	1334	1334	7.21
7	A₁	1064	1064	1.74
8	A₁	938	938	8.98
9	A₂	1198	1198	0.00
10	A₂	881	881	0.00
11	A₂	548	548	0.00
12	B₁	3471	3471	12.31
13	B₁	1064	1064	4.90
14	B₁	813	813	4.11
15	B₁	274	274	32.54
16	B₂	3501	3501	0.47
17	B₂	1821	1821	1.38
18	B₂	1410	1410	5.99
19	B₂	1281	1281	10.43
20	B₂	1094	1094	9.29
21	B₂	962	962	59.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.255
N2	0.000	1.000	0.282
N3	0.000	-1.000	0.282
C4	0.000	0.740	-0.976
C5	0.000	-0.740	-0.976
H6	-0.916	0.000	1.880
H7	0.916	0.000	1.880
H8	0.000	1.505	-1.764
H9	0.000	-1.505	-1.764

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3947	1.3947	2.3501	2.3501	1.1089	1.1089	3.3729	3.3729
N2	1.3947		1.9992	1.2846	2.1466	2.0953	2.0953	2.1076	3.2339
N3	1.3947	1.9992		2.1466	1.2846	2.0953	2.0953	3.2339	2.1076
C4	2.3501	1.2846	2.1466		1.4794	3.0888	3.0888	1.0983	2.3787
C5	2.3501	2.1466	1.2846	1.4794		3.0888	3.0888	2.3787	1.0983
H6	1.1089	2.0953	2.0953	3.0888	3.0888		1.8320	4.0472	4.0472
H7	1.1089	2.0953	2.0953	3.0888	3.0888	1.8320		4.0472	4.0472
H8	3.3729	2.1076	3.2339	1.0983	2.3787	4.0472	4.0472		3.0093
H9	3.3729	3.2339	2.1076	2.3787	1.0983	4.0472	4.0472	3.0093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	122.541	C1	N3	C5	122.541
N2	C1	N3	91.573	N2	C1	H6	113.142
N2	C1	H7	113.142	N2	C4	C5	101.672
N2	C4	H8	124.184	N3	C1	H6	113.142
N3	C1	H7	113.142	N3	C5	C4	101.672
N3	C5	H9	124.184	C4	C5	H9	134.143
C5	C4	H8	134.143	H6	C1	H7	111.391

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

using model chemistry: B2PLYP/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	0.010
2	N	-0.250
3	N	-0.250
4	C	0.016
5	C	0.016
6	H	0.134
7	H	0.134
8	H	0.096
9	H	0.096

<r²>	78.645
(<r²>)^1/2	8.868

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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