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	hartrees
Energy at 0K	-226.122522
Energy at 298.15K	-226.128415
HF Energy	-226.122522
Nuclear repulsion energy	158.455065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3178	9.19
2	A'	3264	3140	6.61
3	A'	3076	2959	0.29
4	A'	1589	1529	27.74
5	A'	1504	1447	8.91
6	A'	1445	1390	22.09
7	A'	1316	1266	19.94
8	A'	1302	1253	3.15
9	A'	1265	1217	13.04
10	A'	988	951	52.03
11	A'	954	917	0.94
12	A'	934	899	3.94
13	A'	859	827	12.62
14	A'	846	814	8.02
15	A"	3121	3002	1.00
16	A"	1164	1120	0.13
17	A"	1013	974	19.84
18	A"	958	922	0.01
19	A"	770	741	13.27
20	A"	570	548	21.21
21	A"	381	366	11.69

Atom	x (Å)	y (Å)	z (Å)
N1	-1.215	0.359	0.000
C2	0.000	1.163	0.000
N3	1.130	0.516	0.000
C4	0.738	-0.923	0.000
C5	-0.771	-0.873	0.000
H6	-0.078	2.238	0.000
H7	1.155	-1.419	0.884
H8	1.155	-1.419	-0.884
H9	-1.439	-1.723	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4569	2.3506	2.3359	1.3094	2.1964	3.0915	3.0915	2.0943
C2	1.4569		1.3025	2.2129	2.1770	1.0782	2.9633	2.9633	3.2251
N3	2.3506	1.3025		1.4920	2.3546	2.1042	2.1274	2.1274	3.4080
C4	2.3359	2.2129	1.4920		1.5094	3.2653	1.0960	1.0960	2.3186
C5	1.3094	2.1770	2.3546	1.5094		3.1875	2.1882	2.1882	1.0812
H6	2.1964	1.0782	2.1042	3.2653	3.1875		3.9595	3.9595	4.1888
H7	3.0915	2.9633	2.1274	1.0960	2.1882	3.9595		1.7684	2.7568
H8	3.0915	2.9633	2.1274	1.0960	2.1882	3.9595	1.7684		2.7568
H9	2.0943	3.2251	3.4080	2.3186	1.0812	4.1888	2.7568	2.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.713	N1	C2	H6	119.336
N1	C5	C4	111.736	N1	C5	H9	122.046
C2	N1	C5	103.680	C2	N3	C4	104.521
N3	C2	H6	123.951	N3	C4	C5	103.350
N3	C4	H7	109.626	N3	C4	H8	109.626
C4	C5	H9	126.218	C5	C4	H7	113.298
C5	C4	H8	113.298	H7	C4	H8	107.552

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	-0.344
2	C	0.098
3	N	-0.331
4	C	-0.282
5	C	0.016
6	H	0.201
7	H	0.224
8	H	0.224
9	H	0.194

	x	y	z	Total
	0.170	-2.283	0.000	2.289
CHELPG
AIM
ESP

	x	y	z
x	6.179	-0.374	0.000
y	-0.374	7.354	0.000
z	0.000	0.000	3.311

<r²>	83.387
(<r²>)^1/2	9.132

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)