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	hartrees
Energy at 0K	-225.968167
Energy at 298.15K	-225.973977
HF Energy	-225.968167
Nuclear repulsion energy	159.987132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3103	17.05
2	A'	3115	3082	14.13
3	A'	2971	2940	1.74
4	A'	1591	1575	39.58
5	A'	1492	1477	6.73
6	A'	1356	1342	28.62
7	A'	1279	1266	20.96
8	A'	1263	1250	4.46
9	A'	1213	1201	8.78
10	A'	1010	999	50.47
11	A'	976	965	15.56
12	A'	920	911	4.63
13	A'	860	851	6.74
14	A'	856	848	10.08
15	A"	3001	2969	1.43
16	A"	1125	1113	0.33
17	A"	957	947	14.39
18	A"	916	906	0.48
19	A"	718	711	9.18
20	A"	552	546	18.35
21	A"	357	353	8.63

Atom	x (Å)	y (Å)	z (Å)
N1	-1.206	0.364	0.000
C2	0.000	1.136	0.000
N3	1.127	0.503	0.000
C4	0.731	-0.902	0.000
C5	-0.769	-0.858	0.000
H6	-0.069	2.226	0.000
H7	1.148	-1.421	0.882
H8	1.148	-1.421	-0.882
H9	-1.451	-1.714	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4313	2.3372	2.3134	1.2974	2.1816	3.0831	3.0831	2.0922
C2	1.4313		1.2928	2.1643	2.1363	1.0931	2.9379	2.9379	3.1973
N3	2.3372	1.2928		1.4594	2.3339	2.0984	2.1164	2.1164	3.4001
C4	2.3134	2.1643	1.4594		1.5004	3.2288	1.1057	1.1057	2.3279
C5	1.2974	2.1363	2.3339	1.5004		3.1623	2.1845	2.1845	1.0945
H6	2.1816	1.0931	2.0984	3.2288	3.1623		3.9450	3.9450	4.1753
H7	3.0831	2.9379	2.1164	1.1057	2.1845	3.9450		1.7650	2.7605
H8	3.0831	2.9379	2.1164	1.1057	2.1845	3.9450	1.7650		2.7605
H9	2.0922	3.1973	3.4001	2.3279	1.0945	4.1753	2.7605	2.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.088	N1	C2	H6	118.969
N1	C5	C4	111.352	N1	C5	H9	121.795
C2	N1	C5	102.944	C2	N3	C4	103.531
N3	C2	H6	122.942	N3	C4	C5	104.085
N3	C4	H7	110.433	N3	C4	H8	110.433
C4	C5	H9	126.853	C5	C4	H7	113.034
C5	C4	H8	113.034	H7	C4	H8	105.908

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: PBEPBE/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	N	-0.238
2	C	0.003
3	N	-0.226
4	C	-0.415
5	C	-0.059
6	H	0.215
7	H	0.256
8	H	0.256
9	H	0.208

	x	y	z	Total
	0.092	-2.057	0.000	2.059
CHELPG
AIM
ESP

	x	y	z
x	6.654	-0.342	0.000
y	-0.342	7.758	0.000
z	0.000	0.000	3.915

<r²>	82.109
(<r²>)^1/2	9.061

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)