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	hartrees
Energy at 0K	-223.317329
Energy at 298.15K	-223.322918
HF Energy	-223.317329
Nuclear repulsion energy	155.145374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3454	3082	4.14
2	A'	3448	3077	12.76
3	A'	3309	2953	9.63
4	A'	1668	1488	10.78
5	A'	1585	1415	7.05
6	A'	1545	1379	3.91
7	A'	1354	1209	5.43
8	A'	1336	1192	19.48
9	A'	1293	1154	0.78
10	A'	1013	904	16.74
11	A'	994	887	5.38
12	A'	975	870	7.72
13	A'	876	781	5.94
14	A'	853	761	2.27
15	A"	3410	3043	2.99
16	A"	1200	1071	0.57
17	A"	1009	900	4.58
18	A"	930	830	0.19
19	A"	778	695	9.87
20	A"	549	490	8.20
21	A"	370	330	7.94

Atom	x (Å)	y (Å)	z (Å)
N1	-1.265	0.355	0.000
C2	0.000	1.170	0.000
N3	1.169	0.541	0.000
C4	0.755	-0.937	0.000
C5	-0.780	-0.883	0.000
H6	-0.085	2.270	0.000
H7	1.171	-1.437	0.899
H8	1.171	-1.437	-0.899
H9	-1.434	-1.770	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.5045	2.4405	2.3977	1.3300	2.2488	3.1545	3.1545	2.1321
C2	1.5045		1.3268	2.2376	2.1963	1.1033	2.9955	2.9955	3.2714
N3	2.4405	1.3268		1.5346	2.4138	2.1354	2.1727	2.1727	3.4813
C4	2.3977	2.2376	1.5346		1.5361	3.3146	1.1095	1.1095	2.3430
C5	1.3300	2.1963	2.4138	1.5361		3.2287	2.2180	2.2180	1.1023
H6	2.2488	1.1033	2.1354	3.3146	3.2287		4.0155	4.0155	4.2593
H7	3.1545	2.9955	2.1727	1.1095	2.2180	4.0155		1.7978	2.7760
H8	3.1545	2.9955	2.1727	1.1095	2.2180	4.0155	1.7978		2.7760
H9	2.1321	3.2714	3.4813	2.3430	1.1023	4.2593	2.7760	2.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.940	N1	C2	H6	118.345
N1	C5	C4	113.364	N1	C5	H9	122.193
C2	N1	C5	101.405	C2	N3	C4	102.647
N3	C2	H6	122.715	N3	C4	C5	103.643
N3	C4	H7	109.470	N3	C4	H8	109.470
C4	C5	H9	124.443	C5	C4	H7	112.949
C5	C4	H8	112.949	H7	C4	H8	108.234

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

using model chemistry: B3LYP/STO-3G

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	-0.209
2	C	0.065
3	N	-0.205
4	C	-0.096
5	C	0.019
6	H	0.103
7	H	0.111
8	H	0.111
9	H	0.101

	x	y	z	Total
	0.180	-1.789	0.000	1.798
CHELPG
AIM
ESP

	x	y	z
x	3.568	-0.257	0.000
y	-0.257	4.869	0.000
z	0.000	0.000	1.669

<r²>	84.897
(<r²>)^1/2	9.214

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

using model chemistry: B3LYP/STO-3G

States and conformations

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