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	hartrees
Energy at 0K	-224.718580
Energy at 298.15K	-224.724695
HF Energy	-224.718580
Nuclear repulsion energy	162.121775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3632	3486	63.14
2	A'	3342	3208	0.65
3	A'	3317	3184	0.02
4	A'	3314	3181	2.85
5	A'	1550	1488	21.86
6	A'	1482	1423	6.63
7	A'	1414	1357	11.88
8	A'	1346	1292	10.83
9	A'	1290	1238	0.65
10	A'	1168	1121	0.69
11	A'	1132	1086	16.59
12	A'	1106	1062	15.97
13	A'	1068	1025	27.08
14	A'	971	933	3.50
15	A'	928	891	10.64
16	A"	932	895	2.84
17	A"	866	831	23.76
18	A"	788	757	37.07
19	A"	694	666	3.44
20	A"	673	646	146.17
21	A"	656	630	42.92

Atom	x (Å)	y (Å)
N1	0.000	1.111
C2	-1.104	0.287
C3	1.125	0.298
N4	-0.748	-0.989
C5	0.648	-0.989
H6	0.001	2.122
H7	-2.112	0.664
H8	2.125	0.692
H9	1.209	-1.907

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3775	1.3881	2.2290	2.1977	1.0107	2.1589	2.1662	3.2508
C2	1.3775		2.2291	1.3248	2.1677	2.1415	1.0759	3.2547	3.1881
C3	1.3881	2.2291		2.2723	1.3725	2.1424	3.2577	1.0752	2.2061
N4	2.2290	1.3248	2.2723		1.3959	3.1993	2.1427	3.3288	2.1615
C5	2.1977	2.1677	1.3725	1.3959		3.1773	3.2170	2.2381	1.0755
H6	1.0107	2.1415	2.1424	3.1993	3.1773		2.5673	2.5605	4.2056
H7	2.1589	1.0759	3.2577	2.1427	3.2170	2.5673		4.2375	4.1994
H8	2.1662	3.2547	1.0752	3.3288	2.2381	2.5605	4.2375		2.7557
H9	3.2508	3.1881	2.2061	2.1615	1.0755	4.2056	4.1994	2.7557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.127	N1	C2	H7	122.807
N1	C3	C5	105.520	N1	C3	H8	122.625
C2	N1	C3	107.419	C2	N1	H6	126.777
C2	N4	C5	105.610	C3	N1	H6	125.804
C3	C5	N4	110.325	C3	C5	H9	128.222
N4	C2	H7	126.066	N4	C5	H9	121.453
C5	C3	H8	131.855

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: HSEh1PBE/3-21G*

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	-0.740
2	C	0.271
3	C	0.015
4	N	-0.519
5	C	-0.095
6	H	0.349
7	H	0.251
8	H	0.241
9	H	0.227

	x	y	z	Total
	1.219	3.714	0.000	3.909
CHELPG
AIM
ESP

	x	y	z
x	6.522	-0.265	0.000
y	-0.265	6.229	0.000
z	0.000	0.000	1.912

<r²>	80.478
(<r²>)^1/2	8.971

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)