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	hartrees
Energy at 0K	-226.127626
Energy at 298.15K	-226.133534
HF Energy	-226.127626
Nuclear repulsion energy	160.260127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3083	26.96
2	A₁	2989	2943	2.44
3	A₁	1487	1464	7.87
4	A₁	1360	1339	21.36
5	A₁	1311	1291	8.68
6	A₁	979	964	0.78
7	A₁	943	929	1.59
8	A₁	824	811	4.02
9	A₂	1148	1131	0.00
10	A₂	947	932	0.00
11	A₂	560	552	0.00
12	B₁	3018	2972	0.75
13	B₁	989	974	26.55
14	B₁	807	794	1.48
15	B₁	389	383	28.66
16	B₂	3116	3069	11.72
17	B₂	1590	1565	0.77
18	B₂	1253	1234	1.01
19	B₂	1221	1202	0.07
20	B₂	931	917	83.17
21	B₂	884	871	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.132
N2	0.000	1.195	0.296
N3	0.000	-1.195	0.296
C4	0.000	0.738	-0.911
C5	0.000	-0.738	-0.911
H6	-0.882	0.000	1.786
H7	0.882	0.000	1.786
H8	0.000	1.388	-1.783
H9	0.000	-1.388	-1.783

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.4586	1.4586	2.1721	2.1721	1.0984	1.0984	3.2284	3.2284
N2	1.4586		2.3902	1.2905	2.2788	2.1043	2.1043	2.0876	3.3155
N3	1.4586	2.3902		2.2788	1.2905	2.1043	2.1043	3.3155	2.0876
C4	2.1721	1.2905	2.2788		1.4758	2.9322	2.9322	1.0875	2.2976
C5	2.1721	2.2788	1.2905	1.4758		2.9322	2.9322	2.2976	1.0875
H6	1.0984	2.1043	2.1043	2.9322	2.9322		1.7646	3.9298	3.9298
H7	1.0984	2.1043	2.1043	2.9322	2.9322	1.7646		3.9298	3.9298
H8	3.2284	2.0876	3.3155	1.0875	2.2976	3.9298	3.9298		2.7757
H9	3.2284	3.3155	2.0876	2.2976	1.0875	3.9298	3.9298	2.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	104.228	C1	N3	C5	104.228
N2	C1	N3	110.043	N2	C1	H6	109.966
N2	C1	H7	109.966	N2	C4	C5	110.751
N2	C4	H8	122.547	N3	C1	H6	109.966
N3	C1	H7	109.966	N3	C5	C4	110.751
N3	C5	H9	122.547	C4	C5	H9	126.703
C5	C4	H8	126.703	H6	C1	H7	106.882

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.109
2	N	-0.499
3	N	-0.499
4	C	-0.072
5	C	-0.072
6	H	0.155
7	H	0.155
8	H	0.362
9	H	0.362

<r²>	82.015
(<r²>)^1/2	9.056

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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