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	hartrees
Energy at 0K	-226.152265
Energy at 298.15K	-226.158202
HF Energy	-226.152265
Nuclear repulsion energy	161.184235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3223	8.11
2	A'	3209	3209	5.36
3	A'	3058	3058	0.63
4	A'	1704	1704	50.37
5	A'	1604	1604	13.92
6	A'	1407	1407	21.77
7	A'	1331	1331	31.70
8	A'	1314	1314	4.57
9	A'	1263	1263	6.15
10	A'	1049	1049	58.59
11	A'	1022	1022	19.47
12	A'	950	950	3.27
13	A'	893	893	3.31
14	A'	887	887	13.36
15	A"	3098	3098	0.18
16	A"	1166	1166	0.31
17	A"	1018	1018	16.17
18	A"	982	982	0.81
19	A"	760	760	5.83
20	A"	570	570	24.04
21	A"	353	353	7.62

Atom	x (Å)	y (Å)	z (Å)
N1	-1.197	0.350	0.000
C2	0.000	1.132	0.000
N3	1.110	0.507	0.000
C4	0.735	-0.896	0.000
C5	-0.763	-0.853	0.000
H6	-0.079	2.213	0.000
H7	1.142	-1.402	0.881
H8	1.142	-1.402	-0.881
H9	-1.430	-1.709	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4295	2.3124	2.2986	1.2794	2.1719	3.0528	3.0528	2.0728
C2	1.4295		1.2742	2.1571	2.1272	1.0832	2.9164	2.9164	3.1809
N3	2.3124	1.2742		1.4525	2.3154	2.0791	2.1034	2.1034	3.3711
C4	2.2986	2.1571	1.4525		1.4985	3.2132	1.0951	1.0951	2.3121
C5	1.2794	2.1272	2.3154	1.4985		3.1413	2.1699	2.1699	1.0848
H6	2.1719	1.0832	2.0791	3.2132	3.1413		3.9161	3.9161	4.1479
H7	3.0528	2.9164	2.1034	1.0951	2.1699	3.9161		1.7624	2.7358
H8	3.0528	2.9164	2.1034	1.0951	2.1699	3.9161	1.7624		2.7358
H9	2.0728	3.1809	3.3711	2.3121	1.0848	4.1479	2.7358	2.7358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.467	N1	C2	H6	118.978
N1	C5	C4	111.434	N1	C5	H9	122.295
C2	N1	C5	103.352	C2	N3	C4	104.386
N3	C2	H6	123.555	N3	C4	C5	103.360
N3	C4	H7	110.525	N3	C4	H8	110.525
C4	C5	H9	126.271	C5	C4	H7	112.652
C5	C4	H8	112.652	H7	C4	H8	107.160

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

using model chemistry: M06-2X/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	-0.304
2	C	0.140
3	N	-0.303
4	C	-0.215
5	C	0.018
6	H	0.145
7	H	0.187
8	H	0.187
9	H	0.147

	x	y	z	Total
	0.051	-2.085	0.000	2.085
CHELPG
AIM
ESP

	x	y	z
x	6.290	-0.391	0.000
y	-0.391	7.400	0.000
z	0.000	0.000	3.824

<r²>	81.212
(<r²>)^1/2	9.012

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

using model chemistry: M06-2X/6-311G**

States and conformations

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