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	hartrees
Energy at 0K	-226.020084
Energy at 298.15K	-226.026031
HF Energy	-226.020084
Nuclear repulsion energy	166.330902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3148	32.38
2	A₁	3001	3001	1.50
3	A₁	1660	1660	20.42
4	A₁	1384	1384	8.69
5	A₁	1361	1361	16.56
6	A₁	1235	1235	7.71
7	A₁	1011	1011	3.73
8	A₁	901	901	12.66
9	A₂	1127	1127	0.00
10	A₂	883	883	0.00
11	A₂	535	535	0.00
12	B₁	3033	3033	0.39
13	B₁	989	989	17.64
14	B₁	800	800	7.32
15	B₁	364	364	37.11
16	B₂	3133	3133	18.73
17	B₂	1717	1717	1.55
18	B₂	1345	1345	39.46
19	B₂	1211	1211	2.49
20	B₂	1062	1062	26.35
21	B₂	933	933	80.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.203
N2	0.000	0.997	0.283
N3	0.000	-0.997	0.283
C4	0.000	0.731	-0.949
C5	0.000	-0.731	-0.949
H6	-0.895	0.000	1.842
H7	0.895	0.000	1.842
H8	0.000	1.487	-1.731
H9	0.000	-1.487	-1.731

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3568	1.3568	2.2732	2.2732	1.0991	1.0991	3.2899	3.2899
N2	1.3568		1.9937	1.2604	2.1219	2.0554	2.0554	2.0729	3.1981
N3	1.3568	1.9937		2.1219	1.2604	2.0554	2.0554	3.1981	2.0729
C4	2.2732	1.2604	2.1219		1.4616	3.0207	3.0207	1.0881	2.3520
C5	2.2732	2.1219	1.2604	1.4616		3.0207	3.0207	2.3520	1.0881
H6	1.0991	2.0554	2.0554	3.0207	3.0207		1.7893	3.9723	3.9723
H7	1.0991	2.0554	2.0554	3.0207	3.0207	1.7893		3.9723	3.9723
H8	3.2899	2.0729	3.1981	1.0881	2.3520	3.9723	3.9723		2.9749
H9	3.2899	3.1981	2.0729	2.3520	1.0881	3.9723	3.9723	2.9749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.534	C1	N3	C5	120.534
N2	C1	N3	94.561	N2	C1	H6	113.211
N2	C1	H7	113.211	N2	C4	C5	102.185
N2	C4	H8	123.756	N3	C1	H6	113.211
N3	C1	H7	113.211	N3	C5	C4	102.185
N3	C5	H9	123.756	C4	C5	H9	134.059
C5	C4	H8	134.059	H6	C1	H7	108.965

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

using model chemistry: B97D3/6-311G*

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	-0.202
2	N	-0.241
3	N	-0.241
4	C	-0.102
5	C	-0.102
6	H	0.247
7	H	0.247
8	H	0.197
9	H	0.197

<r²>	77.383
(<r²>)^1/2	8.797

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

using model chemistry: B97D3/6-311G*

States and conformations

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