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	hartrees
Energy at 0K	-225.788138
Energy at 298.15K	-225.794053
HF Energy	-225.618268
Nuclear repulsion energy	158.189730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3318	6.95
2	A'	3279	3279	4.43
3	A'	3098	3098	0.16
4	A'	1579	1579	25.32
5	A'	1509	1509	12.36
6	A'	1461	1461	15.85
7	A'	1320	1320	19.82
8	A'	1309	1309	1.67
9	A'	1278	1278	13.36
10	A'	993	993	48.05
11	A'	956	956	3.06
12	A'	936	936	2.83
13	A'	861	861	9.64
14	A'	847	847	13.06
15	A"	3145	3145	0.91
16	A"	1170	1170	0.12
17	A"	1027	1027	16.08
18	A"	953	953	0.22
19	A"	781	781	12.33
20	A"	574	574	23.21
21	A"	390	390	10.52

Atom	x (Å)	y (Å)	z (Å)
N1	-1.148	-0.536	0.000
C2	-0.773	0.876	0.000
N3	0.505	1.135	0.000
C4	1.168	-0.206	0.000
C5	0.000	-1.167	0.000
H6	-1.543	1.631	0.000
H7	1.806	-0.301	0.886
H8	1.806	-0.301	-0.886
H9	0.064	-2.246	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4615	2.3505	2.3402	1.3104	2.2022	3.0933	3.0933	2.0965
C2	1.4615		1.3032	2.2223	2.1848	1.0783	2.9699	2.9699	3.2329
N3	2.3505	1.3032		1.4961	2.3568	2.1071	2.1307	2.1307	3.4101
C4	2.3402	2.2223	1.4961		1.5131	3.2750	1.0954	1.0954	2.3204
C5	1.3104	2.1848	2.3568	1.5131		3.1952	2.1901	2.1901	1.0812
H6	2.2022	1.0783	2.1071	3.2750	3.1952		3.9666	3.9666	4.1969
H7	3.0933	2.9699	2.1307	1.0954	2.1901	3.9666		1.7710	2.7577
H8	3.0933	2.9699	2.1307	1.0954	2.1901	3.9666	1.7710		2.7577
H9	2.0965	3.2329	3.4101	2.3204	1.0812	4.1969	2.7577	2.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.342	N1	C2	H6	119.483
N1	C5	C4	111.755	N1	C5	H9	122.180
C2	N1	C5	103.899	C2	N3	C4	104.893
N3	C2	H6	124.175	N3	C4	C5	103.111
N3	C4	H7	109.644	N3	C4	H8	109.644
C4	C5	H9	126.065	C5	C4	H7	113.225
C5	C4	H8	113.225	H7	C4	H8	107.879

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

using model chemistry: B2PLYP/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	-0.340
2	C	0.106
3	N	-0.321
4	C	-0.259
5	C	0.029
6	H	0.187
7	H	0.208
8	H	0.208
9	H	0.181

	x	y	z	Total
	1.605	-1.584	0.000	2.255
CHELPG
AIM
ESP

	x	y	z
x	6.922	-0.661	0.000
y	-0.661	6.293	0.000
z	0.000	0.000	3.271

<r²>	83.876
(<r²>)^1/2	9.158

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

using model chemistry: B2PLYP/6-31G

States and conformations

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