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	hartrees
Energy at 0K	-226.132094
Energy at 298.15K	-226.138079
HF Energy	-226.132094
Nuclear repulsion energy	166.517978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3110	20.92
2	A₁	3081	2956	0.29
3	A₁	1717	1647	20.54
4	A₁	1441	1383	7.73
5	A₁	1407	1350	10.75
6	A₁	1266	1215	5.57
7	A₁	1040	998	2.03
8	A₁	926	888	13.00
9	A₂	1156	1109	0.00
10	A₂	914	877	0.00
11	A₂	542	520	0.00
12	B₁	3120	2994	0.16
13	B₁	1018	976	17.93
14	B₁	824	790	4.06
15	B₁	365	350	40.10
16	B₂	3225	3094	15.75
17	B₂	1782	1709	0.31
18	B₂	1396	1340	33.63
19	B₂	1254	1203	1.66
20	B₂	1093	1049	31.62
21	B₂	919	882	77.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.204
N2	0.000	0.997	0.282
N3	0.000	-0.997	0.282
C4	0.000	0.727	-0.949
C5	0.000	-0.727	-0.949
H6	-0.895	0.000	1.836
H7	0.895	0.000	1.836
H8	0.000	1.479	-1.730
H9	0.000	-1.479	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3579	1.3579	2.2720	2.2720	1.0958	1.0958	3.2857	3.2857
N2	1.3579		1.9939	1.2597	2.1183	2.0519	2.0519	2.0690	3.1907
N3	1.3579	1.9939		2.1183	1.2597	2.0519	2.0519	3.1907	2.0690
C4	2.2720	1.2597	2.1183		1.4546	3.0141	3.0141	1.0846	2.3410
C5	2.2720	2.1183	1.2597	1.4546		3.0141	3.0141	2.3410	1.0846
H6	1.0958	2.0519	2.0519	3.0141	3.0141		1.7899	3.9632	3.9632
H7	1.0958	2.0519	2.0519	3.0141	3.0141	1.7899		3.9632	3.9632
H8	3.2857	2.0690	3.1907	1.0846	2.3410	3.9632	3.9632		2.9588
H9	3.2857	3.1907	2.0690	2.3410	1.0846	3.9632	3.9632	2.9588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.401	C1	N3	C5	120.401
N2	C1	N3	94.480	N2	C1	H6	113.065
N2	C1	H7	113.065	N2	C4	C5	102.359
N2	C4	H8	123.737	N3	C1	H6	113.065
N3	C1	H7	113.065	N3	C5	C4	102.359
N3	C5	H9	123.737	C4	C5	H9	133.904
C5	C4	H8	133.904	H6	C1	H7	109.514

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	-0.061
2	N	-0.370
3	N	-0.370
4	C	-0.005
5	C	-0.005
6	H	0.227
7	H	0.227
8	H	0.179
9	H	0.179

<r²>	77.021
(<r²>)^1/2	8.776

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)