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	hartrees
Energy at 0K	-224.996397
Energy at 298.15K	-225.002236
HF Energy	-224.996397
Nuclear repulsion energy	161.730757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3080	9.20
2	A'	3112	3061	6.36
3	A'	2965	2917	1.07
4	A'	1622	1596	43.96
5	A'	1527	1502	7.52
6	A'	1321	1299	42.38
7	A'	1282	1261	28.46
8	A'	1264	1243	3.18
9	A'	1208	1188	8.12
10	A'	1059	1042	33.57
11	A'	1018	1001	37.55
12	A'	941	925	3.95
13	A'	882	868	8.05
14	A'	877	862	14.90
15	A"	2997	2948	0.28
16	A"	1112	1094	0.25
17	A"	951	936	14.01
18	A"	921	906	1.02
19	A"	714	702	10.15
20	A"	564	555	19.87
21	A"	350	345	11.74

Atom	x (Å)	y (Å)	z (Å)
N1	-1.185	0.367	0.000
C2	0.000	1.126	0.000
N3	1.113	0.489	0.000
C4	0.718	-0.889	0.000
C5	-0.761	-0.849	0.000
H6	-0.061	2.219	0.000
H7	1.137	-1.416	0.879
H8	1.137	-1.416	-0.879
H9	-1.448	-1.703	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4075	2.3016	2.2799	1.2871	2.1667	3.0569	3.0569	2.0865
C2	1.4075		1.2830	2.1395	2.1165	1.0947	2.9206	2.9206	3.1781
N3	2.3016	1.2830		1.4337	2.3028	2.0914	2.0980	2.0980	3.3707
C4	2.2799	2.1395	1.4337		1.4796	3.2046	1.1074	1.1074	2.3130
C5	1.2871	2.1165	2.3028	1.4796		3.1466	2.1679	2.1679	1.0958
H6	2.1667	1.0947	2.0914	3.2046	3.1466		3.9274	3.9274	4.1601
H7	3.0569	2.9206	2.0980	1.1074	2.1679	3.9274		1.7583	2.7451
H8	3.0569	2.9206	2.0980	1.1074	2.1679	3.9274	1.7583		2.7451
H9	2.0865	3.1781	3.3707	2.3130	1.0958	4.1601	2.7451	2.7451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.549	N1	C2	H6	119.453
N1	C5	C4	110.796	N1	C5	H9	122.027
C2	N1	C5	103.436	C2	N3	C4	103.777
N3	C2	H6	122.998	N3	C4	C5	104.442
N3	C4	H7	110.649	N3	C4	H8	110.649
C4	C5	H9	127.177	C5	C4	H7	113.070
C5	C4	H8	113.070	H7	C4	H8	105.091

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

using model chemistry: LSDA/6-311G*

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	-0.231
2	C	-0.035
3	N	-0.213
4	C	-0.491
5	C	-0.087
6	H	0.242
7	H	0.289
8	H	0.289
9	H	0.237

	x	y	z	Total
	0.150	-2.173	0.000	2.178
CHELPG
AIM
ESP

	x	y	z
x	6.567	-0.349	0.000
y	-0.349	7.669	0.000
z	0.000	0.000	3.918

<r²>	80.722
(<r²>)^1/2	8.985

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

using model chemistry: LSDA/6-311G*

States and conformations

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