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	hartrees
Energy at 0K	-224.849392
Energy at 298.15K	-224.855561
HF Energy	-224.849392
Nuclear repulsion energy	162.422711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3061	18.29
2	A'	3340	3035	14.55
3	A'	3189	2897	9.39
4	A'	1858	1688	77.51
5	A'	1755	1594	32.15
6	A'	1553	1410	9.97
7	A'	1450	1318	33.98
8	A'	1436	1305	21.80
9	A'	1388	1261	4.93
10	A'	1128	1024	80.95
11	A'	1093	993	20.51
12	A'	1002	911	2.29
13	A'	960	872	2.18
14	A'	944	858	14.15
15	A"	3223	2928	10.59
16	A"	1280	1163	0.40
17	A"	1132	1028	14.61
18	A"	1088	989	1.09
19	A"	843	766	2.58
20	A"	609	554	33.20
21	A"	401	364	4.77

Atom	x (Å)	y (Å)	z (Å)
N1	-1.186	0.342	0.000
C2	0.000	1.125	0.000
N3	1.095	0.511	0.000
C4	0.738	-0.892	0.000
C5	-0.760	-0.846	0.000
H6	-0.084	2.196	0.000
H7	1.136	-1.395	0.877
H8	1.136	-1.395	-0.877
H9	-1.420	-1.697	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4209	2.2868	2.2853	1.2615	2.1566	3.0293	3.0293	2.0521
C2	1.4209		1.2556	2.1474	2.1125	1.0742	2.9001	2.9001	3.1589
N3	2.2868	1.2556		1.4468	2.2984	2.0569	2.0981	2.0981	3.3462
C4	2.2853	2.1474	1.4468		1.4994	3.1951	1.0868	1.0868	2.3034
C5	1.2615	2.1125	2.2984	1.4994		3.1161	2.1606	2.1606	1.0765
H6	2.1566	1.0742	2.0569	3.1951	3.1161		3.8927	3.8927	4.1155
H7	3.0293	2.9001	2.0981	1.0868	2.1606	3.8927		1.7541	2.7192
H8	3.0293	2.9001	2.0981	1.0868	2.1606	3.8927	1.7541		2.7192
H9	2.0521	3.1589	3.3462	2.3034	1.0765	4.1155	2.7192	2.7192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.255	N1	C2	H6	118.956
N1	C5	C4	111.440	N1	C5	H9	122.532
C2	N1	C5	103.751	C2	N3	C4	105.023
N3	C2	H6	123.789	N3	C4	C5	102.530
N3	C4	H7	111.014	N3	C4	H8	111.014
C4	C5	H9	126.027	C5	C4	H7	112.346
C5	C4	H8	112.346	H7	C4	H8	107.611

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

using model chemistry: HF/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	-0.357
2	C	0.228
3	N	-0.382
4	C	-0.050
5	C	0.052
6	H	0.118
7	H	0.137
8	H	0.137
9	H	0.117

	x	y	z	Total
	-0.141	-2.155	0.000	2.159
CHELPG
AIM
ESP

	x	y	z
x	5.944	-0.497	0.000
y	-0.497	7.089	0.000
z	0.000	0.000	3.716

<r²>	80.428
(<r²>)^1/2	8.968

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

using model chemistry: HF/6-311G**

States and conformations

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