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	hartrees
Energy at 0K	-226.206635
Energy at 298.15K	-226.212514
HF Energy	-226.206635
Nuclear repulsion energy	160.315469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3106	18.92
2	A'	3214	3084	13.41
3	A'	3054	2930	2.40
4	A'	1656	1588	41.24
5	A'	1554	1491	10.39
6	A'	1438	1380	16.57
7	A'	1336	1282	23.16
8	A'	1316	1263	5.68
9	A'	1273	1221	7.58
10	A'	1036	994	59.18
11	A'	999	958	10.04
12	A'	945	907	3.01
13	A'	873	837	2.20
14	A'	871	836	13.38
15	A"	3089	2964	2.76
16	A"	1170	1122	0.25
17	A"	1004	963	12.16
18	A"	955	917	0.71
19	A"	750	719	6.29
20	A"	560	537	20.53
21	A"	363	348	8.00

Atom	x (Å)	y (Å)	z (Å)
N1	-1.206	0.357	0.000
C2	0.000	1.135	0.000
N3	1.120	0.506	0.000
C4	0.740	-0.901	0.000
C5	-0.770	-0.855	0.000
H6	-0.079	2.218	0.000
H7	1.150	-1.409	0.883
H8	1.150	-1.409	-0.883
H9	-1.436	-1.716	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4347	2.3306	2.3167	1.2886	2.1753	3.0737	3.0737	2.0862
C2	1.4347		1.2842	2.1655	2.1339	1.0862	2.9274	2.9274	3.1919
N3	2.3306	1.2842		1.4575	2.3296	2.0898	2.1087	2.1087	3.3869
C4	2.3167	2.1655	1.4575		1.5104	3.2243	1.0979	1.0979	2.3230
C5	1.2886	2.1339	2.3296	1.5104		3.1502	2.1846	2.1846	1.0880
H6	2.1753	1.0862	2.0898	3.2243	3.1502		3.9295	3.9295	4.1615
H7	3.0737	2.9274	2.1087	1.0979	2.1846	3.9295		1.7651	2.7494
H8	3.0737	2.9274	2.1087	1.0979	2.1846	3.9295	1.7651		2.7494
H9	2.0862	3.1919	3.3869	2.3230	1.0880	4.1615	2.7494	2.7494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.903	N1	C2	H6	118.636
N1	C5	C4	111.478	N1	C5	H9	122.536
C2	N1	C5	103.045	C2	N3	C4	104.161
N3	C2	H6	123.461	N3	C4	C5	103.413
N3	C4	H7	110.423	N3	C4	H8	110.423
C4	C5	H9	125.986	C5	C4	H7	112.807
C5	C4	H8	112.807	H7	C4	H8	107.000

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

using model chemistry: TPSSh/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	-0.380
2	C	0.163
3	N	-0.372
4	C	-0.253
5	C	0.050
6	H	0.184
7	H	0.212
8	H	0.212
9	H	0.183

	x	y	z	Total
	0.032	-2.078	0.000	2.078
CHELPG
AIM
ESP

	x	y	z
x	6.197	-0.339	0.000
y	-0.339	7.318	0.000
z	0.000	0.000	3.455

<r²>	81.582
(<r²>)^1/2	9.032

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

using model chemistry: TPSSh/6-31G*

States and conformations

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