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	hartrees
Energy at 0K	-226.211728
Energy at 298.15K	-226.217612
HF Energy	-226.211728
Nuclear repulsion energy	160.333870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3095	17.41
2	A'	3206	3073	12.42
3	A'	3047	2921	2.30
4	A'	1654	1585	40.89
5	A'	1552	1488	10.44
6	A'	1420	1362	16.76
7	A'	1332	1277	23.14
8	A'	1311	1257	5.52
9	A'	1264	1212	7.65
10	A'	1034	992	58.26
11	A'	996	955	10.77
12	A'	942	903	2.96
13	A'	872	836	1.93
14	A'	871	835	13.84
15	A"	3083	2956	2.42
16	A"	1161	1113	0.23
17	A"	1002	960	12.31
18	A"	956	917	1.06
19	A"	747	716	5.73
20	A"	559	536	20.77
21	A"	360	345	8.05

Atom	x (Å)	y (Å)	z (Å)
N1	-1.205	0.362	0.000
C2	0.000	1.134	0.000
N3	1.124	0.504	0.000
C4	0.732	-0.902	0.000
C5	-0.768	-0.855	0.000
H6	-0.072	2.216	0.000
H7	1.142	-1.414	0.881
H8	1.142	-1.414	-0.881
H9	-1.438	-1.710	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4307	2.3334	2.3126	1.2933	2.1729	3.0715	3.0715	2.0851
C2	1.4307		1.2885	2.1629	2.1318	1.0850	2.9272	2.9272	3.1867
N3	2.3334	1.2885		1.4595	2.3298	2.0885	2.1109	2.1109	3.3868
C4	2.3126	2.1629	1.4595		1.5006	3.2198	1.0981	1.0981	2.3162
C5	1.2933	2.1318	2.3298	1.5006		3.1492	2.1755	2.1755	1.0865
H6	2.1729	1.0850	2.0885	3.2198	3.1492		3.9276	3.9276	4.1572
H7	3.0715	2.9272	2.1109	1.0981	2.1755	3.9276		1.7616	2.7420
H8	3.0715	2.9272	2.1109	1.0981	2.1755	3.9276	1.7616		2.7420
H9	2.0851	3.1867	3.3868	2.3162	1.0865	4.1572	2.7420	2.7420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.124	N1	C2	H6	118.836
N1	C5	C4	111.522	N1	C5	H9	122.135
C2	N1	C5	102.887	C2	N3	C4	103.652
N3	C2	H6	123.040	N3	C4	C5	103.815
N3	C4	H7	110.446	N3	C4	H8	110.446
C4	C5	H9	126.343	C5	C4	H7	112.763
C5	C4	H8	112.763	H7	C4	H8	106.665

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	-0.395
2	C	0.219
3	N	-0.393
4	C	-0.159
5	C	0.090
6	H	0.145
7	H	0.175
8	H	0.175
9	H	0.143

	x	y	z	Total
	0.043	-2.081	0.000	2.081
CHELPG
AIM
ESP

	x	y	z
x	6.232	-0.337	0.000
y	-0.337	7.375	0.000
z	0.000	0.000	3.493

<r²>	81.557
(<r²>)^1/2	9.031

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)