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	hartrees
Energy at 0K	-224.568891
Energy at 298.15K	-224.574837
HF Energy	-224.568891
Nuclear repulsion energy	164.863050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3153	13.27
2	A₁	3009	2982	0.45
3	A₁	1636	1621	20.97
4	A₁	1388	1375	21.09
5	A₁	1314	1302	0.11
6	A₁	1209	1198	10.66
7	A₁	1003	994	15.33
8	A₁	838	830	7.02
9	A₂	1138	1128	0.00
10	A₂	913	905	0.00
11	A₂	557	552	0.00
12	B₁	3050	3022	0.69
13	B₁	967	958	16.68
14	B₁	820	813	9.65
15	B₁	367	364	46.72
16	B₂	3166	3137	15.46
17	B₂	1676	1661	0.01
18	B₂	1257	1246	9.05
19	B₂	1205	1194	1.93
20	B₂	1045	1035	23.75
21	B₂	932	923	97.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.223
N2	0.000	0.998	0.285
N3	0.000	-0.998	0.285
C4	0.000	0.744	-0.960
C5	0.000	-0.744	-0.960
H6	-0.905	0.000	1.853
H7	0.905	0.000	1.853
H8	0.000	1.485	-1.756
H9	0.000	-1.485	-1.756

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3697	1.3697	2.3065	2.3065	1.1027	1.1027	3.3285	3.3285
N2	1.3697		1.9962	1.2711	2.1410	2.0675	2.0675	2.0981	3.2143
N3	1.3697	1.9962		2.1410	1.2711	2.0675	2.0675	3.2143	2.0981
C4	2.3065	1.2711	2.1410		1.4871	3.0477	3.0477	1.0876	2.3665
C5	2.3065	2.1410	1.2711	1.4871		3.0477	3.0477	2.3665	1.0876
H6	1.1027	2.0675	2.0675	3.0477	3.0477		1.8095	4.0063	4.0063
H7	1.1027	2.0675	2.0675	3.0477	3.0477	1.8095		4.0063	4.0063
H8	3.3285	2.0981	3.2143	1.0876	2.3665	4.0063	4.0063		2.9705
H9	3.3285	3.2143	2.0981	2.3665	1.0876	4.0063	4.0063	2.9705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.671	C1	N3	C5	121.671
N2	C1	N3	93.554	N2	C1	H6	113.049
N2	C1	H7	113.049	N2	C4	C5	101.552
N2	C4	H8	125.448	N3	C1	H6	113.049
N3	C1	H7	113.049	N3	C5	C4	101.552
N3	C5	H9	125.448	C4	C5	H9	133.000
C5	C4	H8	133.000	H6	C1	H7	110.264

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

using model chemistry: PBEPBE/3-21G

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	-0.115
2	N	-0.472
3	N	-0.472
4	C	0.014
5	C	0.014
6	H	0.297
7	H	0.297
8	H	0.218
9	H	0.218

<r²>	78.484
(<r²>)^1/2	8.859

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

using model chemistry: PBEPBE/3-21G

States and conformations

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