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	hartrees
Energy at 0K	-226.105435
Energy at 298.15K	-226.111360
HF Energy	-226.105435
Nuclear repulsion energy	158.741950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3173	8.19
2	A'	3260	3137	5.00
3	A'	3075	2958	0.18
4	A'	1606	1545	31.46
5	A'	1521	1463	8.37
6	A'	1448	1393	25.09
7	A'	1319	1268	20.35
8	A'	1306	1256	2.24
9	A'	1270	1222	13.20
10	A'	998	960	54.48
11	A'	961	924	0.71
12	A'	937	902	3.92
13	A'	869	836	9.55
14	A'	858	825	12.29
15	A"	3115	2997	0.87
16	A"	1166	1122	0.14
17	A"	1018	980	15.44
18	A"	963	927	0.04
19	A"	777	748	11.32
20	A"	578	556	22.48
21	A"	391	376	11.36

Atom	x (Å)	y (Å)	z (Å)
N1	-1.210	0.357	0.000
C2	0.000	1.163	0.000
N3	1.125	0.516	0.000
C4	0.738	-0.922	0.000
C5	-0.771	-0.872	0.000
H6	-0.080	2.239	0.000
H7	1.154	-1.420	0.884
H8	1.154	-1.420	-0.884
H9	-1.438	-1.724	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4538	2.3398	2.3295	1.3046	2.1955	3.0866	3.0866	2.0934
C2	1.4538		1.2978	2.2116	2.1765	1.0791	2.9646	2.9646	3.2255
N3	2.3398	1.2978		1.4888	2.3497	2.1028	2.1286	2.1286	3.4036
C4	2.3295	2.2116	1.4888		1.5098	3.2650	1.0968	1.0968	2.3188
C5	1.3046	2.1765	2.3497	1.5098		3.1872	2.1883	2.1883	1.0819
H6	2.1955	1.0791	2.1028	3.2650	3.1872		3.9621	3.9621	4.1896
H7	3.0866	2.9646	2.1286	1.0968	2.1883	3.9621		1.7670	2.7553
H8	3.0866	2.9646	2.1286	1.0968	2.1883	3.9621	1.7670		2.7553
H9	2.0934	3.2255	3.4036	2.3188	1.0819	4.1896	2.7553	2.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.385	N1	C2	H6	119.448
N1	C5	C4	111.519	N1	C5	H9	122.332
C2	N1	C5	104.059	C2	N3	C4	104.850
N3	C2	H6	124.167	N3	C4	C5	103.185
N3	C4	H7	109.902	N3	C4	H8	109.902
C4	C5	H9	126.148	C5	C4	H7	113.237
C5	C4	H8	113.237	H7	C4	H8	107.329

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

using model chemistry: B3LYP/6-31G

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	-0.329
2	C	0.105
3	N	-0.313
4	C	-0.252
5	C	0.035
6	H	0.176
7	H	0.204
8	H	0.204
9	H	0.170

	x	y	z	Total
	0.160	-2.270	0.000	2.275
CHELPG
AIM
ESP

	x	y	z
x	6.052	-0.396	0.000
y	-0.396	7.282	0.000
z	0.000	0.000	3.282

<r²>	83.236
(<r²>)^1/2	9.123

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

using model chemistry: B3LYP/6-31G

States and conformations

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