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	hartrees
Energy at 0K	-226.044868
Energy at 298.15K	-226.050909
HF Energy	-226.044868
Nuclear repulsion energy	165.334375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3168	13.24
2	A₁	3105	2987	0.71
3	A₁	1673	1610	23.71
4	A₁	1457	1402	21.51
5	A₁	1378	1326	3.28
6	A₁	1256	1208	8.76
7	A₁	1036	997	6.69
8	A₁	925	890	9.33
9	A₂	1162	1118	0.00
10	A₂	919	884	0.00
11	A₂	557	536	0.00
12	B₁	3152	3033	0.14
13	B₁	1039	999	17.78
14	B₁	838	806	10.41
15	B₁	389	374	52.59
16	B₂	3275	3151	11.52
17	B₂	1732	1666	0.00
18	B₂	1345	1294	11.02
19	B₂	1268	1220	3.24
20	B₂	1080	1039	35.48
21	B₂	941	906	83.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.221
N2	0.000	0.998	0.284
N3	0.000	-0.998	0.284
C4	0.000	0.734	-0.961
C5	0.000	-0.734	-0.961
H6	-0.893	0.000	1.851
H7	0.893	0.000	1.851
H8	0.000	1.480	-1.739
H9	0.000	-1.480	-1.739

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3692	1.3692	2.3022	2.3022	1.0924	1.0924	3.3102	3.3102
N2	1.3692		1.9961	1.2724	2.1328	2.0612	2.0612	2.0801	3.1993
N3	1.3692	1.9961		2.1328	1.2724	2.0612	2.0612	3.1993	2.0801
C4	2.3022	1.2724	2.1328		1.4677	3.0399	3.0399	1.0785	2.3469
C5	2.3022	2.1328	1.2724	1.4677		3.0399	3.0399	2.3469	1.0785
H6	1.0924	2.0612	2.0612	3.0399	3.0399		1.7854	3.9848	3.9848
H7	1.0924	2.0612	2.0612	3.0399	3.0399	1.7854		3.9848	3.9848
H8	3.3102	2.0801	3.1993	1.0785	2.3469	3.9848	3.9848		2.9600
H9	3.3102	3.1993	2.0801	2.3469	1.0785	3.9848	3.9848	2.9600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.223	C1	N3	C5	121.223
N2	C1	N3	93.589	N2	C1	H6	113.241
N2	C1	H7	113.241	N2	C4	C5	101.982
N2	C4	H8	124.244	N3	C1	H6	113.241
N3	C1	H7	113.241	N3	C5	C4	101.982
N3	C5	H9	124.244	C4	C5	H9	133.774
C5	C4	H8	133.774	H6	C1	H7	109.609

All results from a given calculation for C₃H₄N₂ (2H-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	C	-0.084
2	N	-0.392
3	N	-0.392
4	C	-0.008
5	C	-0.008
6	H	0.250
7	H	0.250
8	H	0.192
9	H	0.192

<r²>	78.207
(<r²>)^1/2	8.843

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

using model chemistry: TPSSh/6-31G

States and conformations

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