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	hartrees
Energy at 0K	-225.954666
Energy at 298.15K	-225.960599
HF Energy	-225.954666
Nuclear repulsion energy	161.169009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3098	13.78
2	A'	3228	3080	8.50
3	A'	3068	2928	0.94
4	A'	1693	1616	44.99
5	A'	1594	1521	13.17
6	A'	1404	1340	21.44
7	A'	1340	1278	27.63
8	A'	1320	1260	5.49
9	A'	1270	1212	6.93
10	A'	1067	1018	51.68
11	A'	1028	981	20.28
12	A'	959	915	2.79
13	A'	895	854	3.03
14	A'	888	847	14.11
15	A"	3108	2966	0.69
16	A"	1163	1110	0.22
17	A"	1008	962	10.88
18	A"	970	925	1.22
19	A"	753	719	5.45
20	A"	572	546	22.59
21	A"	367	350	8.71

Atom	x (Å)	y (Å)	z (Å)
N1	-1.196	0.361	0.000
C2	0.000	1.129	0.000
N3	1.117	0.499	0.000
C4	0.728	-0.895	0.000
C5	-0.764	-0.851	0.000
H6	-0.069	2.212	0.000
H7	1.136	-1.413	0.879
H8	1.136	-1.413	-0.879
H9	-1.435	-1.706	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4206	2.3166	2.2980	1.2866	2.1668	3.0589	3.0589	2.0814
C2	1.4206		1.2820	2.1509	2.1218	1.0857	2.9193	2.9193	3.1771
N3	2.3166	1.2820		1.4474	2.3153	2.0832	2.1045	2.1045	3.3724
C4	2.2980	2.1509	1.4474		1.4933	3.2079	1.0985	1.0985	2.3100
C5	1.2866	2.1218	2.3153	1.4933		3.1408	2.1677	2.1677	1.0868
H6	2.1668	1.0857	2.0832	3.2079	3.1408		3.9198	3.9198	4.1496
H7	3.0589	2.9193	2.1045	1.0985	2.1677	3.9198		1.7577	2.7322
H8	3.0589	2.9193	2.1045	1.0985	2.1677	3.9198	1.7577		2.7322
H9	2.0814	3.1771	3.3724	2.3100	1.0868	4.1496	2.7322	2.7322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.904	N1	C2	H6	119.061
N1	C5	C4	111.294	N1	C5	H9	122.333
C2	N1	C5	103.099	C2	N3	C4	103.839
N3	C2	H6	123.036	N3	C4	C5	103.864
N3	C4	H7	110.770	N3	C4	H8	110.770
C4	C5	H9	126.373	C5	C4	H7	112.631
C5	C4	H8	112.631	H7	C4	H8	106.275

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

using model chemistry: HSEh1PBE/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	-0.394
2	C	0.213
3	N	-0.387
4	C	-0.184
5	C	0.088
6	H	0.149
7	H	0.184
8	H	0.184
9	H	0.148

	x	y	z	Total
	0.040	-2.113	0.000	2.114
CHELPG
AIM
ESP

	x	y	z
x	6.121	-0.363	0.000
y	-0.363	7.262	0.000
z	0.000	0.000	3.470

<r²>	80.910
(<r²>)^1/2	8.995

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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