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	hartrees
Energy at 0K	-225.951750
Energy at 298.15K	-225.957704
HF Energy	-225.951750
Nuclear repulsion energy	164.474691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3167	18.35
2	A₁	3007	2984	0.01
3	A₁	1625	1613	25.59
4	A₁	1411	1401	21.06
5	A₁	1335	1325	0.72
6	A₁	1225	1215	9.41
7	A₁	1006	998	8.90
8	A₁	881	874	7.44
9	A₂	1129	1120	0.00
10	A₂	884	877	0.00
11	A₂	542	538	0.00
12	B₁	3041	3018	0.00
13	B₁	1011	1003	11.66
14	B₁	809	803	8.17
15	B₁	378	376	48.96
16	B₂	3175	3151	15.41
17	B₂	1672	1660	0.02
18	B₂	1292	1282	13.12
19	B₂	1231	1222	2.83
20	B₂	1047	1039	29.12
21	B₂	923	916	86.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.228
N2	0.000	0.998	0.286
N3	0.000	-0.998	0.286
C4	0.000	0.740	-0.967
C5	0.000	-0.740	-0.967
H6	-0.896	0.000	1.869
H7	0.896	0.000	1.869
H8	0.000	1.493	-1.752
H9	0.000	-1.493	-1.752

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3728	1.3728	2.3167	2.3167	1.1022	1.1022	3.3333	3.3333
N2	1.3728		1.9967	1.2793	2.1429	2.0756	2.0756	2.0972	3.2185
N3	1.3728	1.9967		2.1429	1.2793	2.0756	2.0756	3.2185	2.0972
C4	2.3167	1.2793	2.1429		1.4802	3.0656	3.0656	1.0876	2.3668
C5	2.3167	2.1429	1.2793	1.4802		3.0656	3.0656	2.3668	1.0876
H6	1.1022	2.0756	2.0756	3.0656	3.0656		1.7929	4.0186	4.0186
H7	1.1022	2.0756	2.0756	3.0656	3.0656	1.7929		4.0186	4.0186
H8	3.3333	2.0972	3.2185	1.0876	2.3668	4.0186	4.0186		2.9853
H9	3.3333	3.2185	2.0972	2.3668	1.0876	4.0186	4.0186	2.9853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.702	C1	N3	C5	121.702
N2	C1	N3	93.306	N2	C1	H6	113.539
N2	C1	H7	113.539	N2	C4	C5	101.645
N2	C4	H8	124.574	N3	C1	H6	113.539
N3	C1	H7	113.539	N3	C5	C4	101.645
N3	C5	H9	124.574	C4	C5	H9	133.781
C5	C4	H8	133.781	H6	C1	H7	108.842

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: BLYP/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	C	-0.066
2	N	-0.326
3	N	-0.326
4	C	0.013
5	C	0.013
6	H	0.210
7	H	0.210
8	H	0.136
9	H	0.136

<r²>	78.983
(<r²>)^1/2	8.887

All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)