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	hartrees
Energy at 0K	-225.930489
Energy at 298.15K	-225.936431
HF Energy	-225.930489
Nuclear repulsion energy	161.150517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3105	14.68
2	A'	3239	3087	8.91
3	A'	3076	2932	0.84
4	A'	1698	1618	45.15
5	A'	1599	1524	13.36
6	A'	1425	1358	21.73
7	A'	1345	1282	27.30
8	A'	1326	1264	6.01
9	A'	1279	1219	6.56
10	A'	1070	1020	52.31
11	A'	1033	984	19.89
12	A'	964	918	2.83
13	A'	895	853	3.08
14	A'	888	846	13.84
15	A"	3115	2969	0.71
16	A"	1173	1118	0.23
17	A"	1011	964	11.02
18	A"	969	924	0.83
19	A"	756	721	6.11
20	A"	572	545	22.41
21	A"	368	351	8.74

Atom	x (Å)	y (Å)	z (Å)
N1	-1.196	0.361	0.000
C2	0.000	1.128	0.000
N3	1.117	0.499	0.000
C4	0.729	-0.895	0.000
C5	-0.765	-0.850	0.000
H6	-0.069	2.212	0.000
H7	1.137	-1.411	0.880
H8	1.137	-1.411	-0.880
H9	-1.436	-1.705	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4207	2.3174	2.2990	1.2865	2.1667	3.0599	3.0599	2.0808
C2	1.4207		1.2818	2.1505	2.1210	1.0862	2.9182	2.9182	3.1766
N3	2.3174	1.2818		1.4476	2.3156	2.0834	2.1036	2.1036	3.3735
C4	2.2990	2.1505	1.4476		1.4941	3.2081	1.0990	1.0990	2.3117
C5	1.2865	2.1210	2.3156	1.4941		3.1403	2.1695	2.1695	1.0873
H6	2.1667	1.0862	2.0834	3.2081	3.1403		3.9189	3.9189	4.1491
H7	3.0599	2.9182	2.1036	1.0990	2.1695	3.9189		1.7602	2.7360
H8	3.0599	2.9182	2.1036	1.0990	2.1695	3.9189	1.7602		2.7360
H9	2.0808	3.1766	3.3735	2.3117	1.0873	4.1491	2.7360	2.7360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.979	N1	C2	H6	118.999
N1	C5	C4	111.327	N1	C5	H9	122.239
C2	N1	C5	103.044	C2	N3	C4	103.814
N3	C2	H6	123.022	N3	C4	C5	103.836
N3	C4	H7	110.643	N3	C4	H8	110.643
C4	C5	H9	126.434	C5	C4	H7	112.692
C5	C4	H8	112.692	H7	C4	H8	106.419

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

using model chemistry: PBE1PBE/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	-0.379
2	C	0.153
3	N	-0.367
4	C	-0.290
5	C	0.042
6	H	0.194
7	H	0.226
8	H	0.226
9	H	0.194

	x	y	z	Total
	0.029	-2.114	0.000	2.114
CHELPG
AIM
ESP

	x	y	z
x	6.082	-0.366	0.000
y	-0.366	7.192	0.000
z	0.000	0.000	3.431

<r²>	80.933
(<r²>)^1/2	8.996

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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