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	hartrees
Energy at 0K	-224.876214
Energy at 298.15K	-224.882311
HF Energy	-224.876214
Nuclear repulsion energy	161.823104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3475	58.66
2	A'	3327	3198	0.86
3	A'	3303	3175	0.15
4	A'	3300	3172	3.24
5	A'	1538	1478	21.50
6	A'	1470	1413	6.13
7	A'	1402	1348	11.28
8	A'	1333	1281	10.59
9	A'	1282	1232	1.03
10	A'	1160	1115	0.87
11	A'	1120	1076	17.39
12	A'	1097	1055	15.41
13	A'	1059	1018	25.74
14	A'	964	927	3.43
15	A'	921	885	10.71
16	A"	922	886	3.04
17	A"	856	822	25.97
18	A"	780	749	37.48
19	A"	688	661	2.76
20	A"	666	640	125.96
21	A"	648	623	59.09

Atom	x (Å)	y (Å)
N1	0.000	1.113
C2	-1.106	0.288
C3	1.127	0.298
N4	-0.750	-0.991
C5	0.649	-0.991
H6	0.001	2.125
H7	-2.115	0.664
H8	2.128	0.693
H9	1.211	-1.909

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3804	1.3910	2.2344	2.2019	1.0118	2.1617	2.1688	3.2556
C2	1.3804		2.2332	1.3277	2.1715	2.1454	1.0765	3.2592	3.1924
C3	1.3910	2.2332		2.2772	1.3744	2.1460	3.2622	1.0759	2.2084
N4	2.2344	1.3277	2.2772		1.3991	3.2058	2.1457	3.3344	2.1644
C5	2.2019	2.1715	1.3744	1.3991		3.1824	3.2214	2.2407	1.0762
H6	1.0118	2.1454	2.1460	3.2058	3.1824		2.5711	2.5636	4.2113
H7	2.1617	1.0765	3.2622	2.1457	3.2214	2.5711		4.2423	4.2045
H8	2.1688	3.2592	1.0759	3.3344	2.2407	2.5636	4.2423		2.7589
H9	3.2556	3.1924	2.2084	2.1644	1.0762	4.2113	4.2045	2.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.177	N1	C2	H7	122.769
N1	C3	C5	105.541	N1	C3	H8	122.570
C2	N1	C3	107.375	C2	N1	H6	126.817
C2	N4	C5	105.532	C3	N1	H6	125.808
C3	C5	N4	110.376	C3	C5	H9	128.222
N4	C2	H7	126.053	N4	C5	H9	121.402
C5	C3	H8	131.889

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

using model chemistry: B3PW91/3-21G

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	-0.728
2	C	0.264
3	C	0.014
4	N	-0.512
5	C	-0.095
6	H	0.347
7	H	0.248
8	H	0.237
9	H	0.224

	x	y	z	Total
	1.219	3.705	0.000	3.900
CHELPG
AIM
ESP

	x	y	z
x	6.571	-0.269	0.000
y	-0.269	6.266	0.000
z	0.000	0.000	1.918

<r²>	80.672
(<r²>)^1/2	8.982

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

using model chemistry: B3PW91/3-21G

States and conformations

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