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	hartrees
Energy at 0K	-226.045982
Energy at 298.15K	-226.051867
HF Energy	-226.045982
Nuclear repulsion energy	166.101621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3090	29.53
2	A₁	3004	2945	4.72
3	A₁	1509	1480	7.01
4	A₁	1394	1367	12.72
5	A₁	1325	1299	9.01
6	A₁	983	963	0.47
7	A₁	955	937	2.47
8	A₁	827	811	5.02
9	A₂	1165	1143	0.00
10	A₂	940	921	0.00
11	A₂	562	551	0.00
12	B₁	3040	2981	3.60
13	B₁	999	979	19.99
14	B₁	805	789	1.34
15	B₁	390	382	30.91
16	B₂	3136	3075	19.34
17	B₂	1610	1578	0.36
18	B₂	1268	1243	0.65
19	B₂	1242	1218	0.00
20	B₂	939	920	79.10
21	B₂	887	869	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.130
N2	0.000	1.204	0.298
N3	0.000	-1.204	0.298
C4	0.000	0.740	-0.913
C5	0.000	-0.740	-0.913
H6	-0.886	0.000	1.786
H7	0.886	0.000	1.786
H8	0.000	1.391	-1.789
H9	0.000	-1.391	-1.789

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.4633	1.4633	2.1728	2.1728	1.1025	1.1025	3.2338	3.2338
N2	1.4633		2.4078	1.2971	2.2900	2.1091	2.1091	2.0959	3.3304
N3	1.4633	2.4078		2.2900	1.2971	2.1091	2.1091	3.3304	2.0959
C4	2.1728	1.2971	2.2900		1.4792	2.9355	2.9355	1.0919	2.3038
C5	2.1728	2.2900	1.2971	1.4792		2.9355	2.9355	2.3038	1.0919
H6	1.1025	2.1091	2.1091	2.9355	2.9355		1.7721	3.9375	3.9375
H7	1.1025	2.1091	2.1091	2.9355	2.9355	1.7721		3.9375	3.9375
H8	3.2338	2.0959	3.3304	1.0919	2.3038	3.9375	3.9375		2.7821
H9	3.2338	3.3304	2.0959	2.3038	1.0919	3.9375	3.9375	2.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.423	C1	N3	C5	112.423
N2	C1	N3	103.225	N2	C1	H6	111.000
N2	C1	H7	111.000	N2	C4	C5	105.964
N2	C4	H8	122.841	N3	C1	H6	111.000
N3	C1	H7	111.000	N3	C5	C4	105.964
N3	C5	H9	122.841	C4	C5	H9	131.194
C5	C4	H8	131.194	H6	C1	H7	109.507

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

using model chemistry: B97D3/6-31G*

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	-0.085
2	N	-0.345
3	N	-0.345
4	C	0.027
5	C	0.027
6	H	0.202
7	H	0.202
8	H	0.159
9	H	0.159

<r²>	82.003
(<r²>)^1/2	9.056

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

using model chemistry: B97D3/6-31G*

States and conformations

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