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	hartrees
Energy at 0K	-226.192942
Energy at 298.15K	-226.198963
HF Energy	-226.192942
Nuclear repulsion energy	161.520018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3074	17.68
2	A₁	3070	2937	1.70
3	A₁	1590	1521	7.13
4	A₁	1406	1345	22.11
5	A₁	1347	1289	14.34
6	A₁	1025	981	0.88
7	A₁	974	932	1.09
8	A₁	856	818	4.97
9	A₂	1201	1149	0.00
10	A₂	1003	959	0.00
11	A₂	581	555	0.00
12	B₁	3107	2972	0.41
13	B₁	1033	988	28.54
14	B₁	850	813	0.99
15	B₁	389	372	30.24
16	B₂	3200	3061	6.75
17	B₂	1689	1616	0.64
18	B₂	1311	1254	2.38
19	B₂	1271	1215	0.75
20	B₂	1003	960	72.22
21	B₂	913	873	14.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.145
N2	0.000	1.090	0.284
N3	0.000	-1.090	0.284
C4	0.000	0.745	-0.912
C5	0.000	-0.745	-0.912
H6	-0.887	0.000	1.771
H7	0.887	0.000	1.771
H8	0.000	1.452	-1.722
H9	0.000	-1.452	-1.722

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3891	1.3891	2.1875	2.1875	1.0859	1.0859	3.2138	3.2138
N2	1.3891		2.1806	1.2450	2.1905	2.0463	2.0463	2.0386	3.2388
N3	1.3891	2.1806		2.1905	1.2450	2.0463	2.0463	3.2388	2.0386
C4	2.1875	1.2450	2.1905		1.4897	2.9226	2.9226	1.0755	2.3417
C5	2.1875	2.1905	1.2450	1.4897		2.9226	2.9226	2.3417	1.0755
H6	1.0859	2.0463	2.0463	2.9226	2.9226		1.7739	3.8858	3.8858
H7	1.0859	2.0463	2.0463	2.9226	2.9226	1.7739		3.8858	3.8858
H8	3.2138	2.0386	3.2388	1.0755	2.3417	3.8858	3.8858		2.9047
H9	3.2138	3.2388	2.0386	2.3417	1.0755	3.8858	3.8858	2.9047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.179	C1	N3	C5	112.179
N2	C1	N3	103.422	N2	C1	H6	110.946
N2	C1	H7	110.946	N2	C4	C5	106.111
N2	C4	H8	122.757	N3	C1	H6	110.946
N3	C1	H7	110.946	N3	C5	C4	106.111
N3	C5	H9	122.757	C4	C5	H9	131.133
C5	C4	H8	131.133	H6	C1	H7	109.531

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

using model chemistry: wB97X-D/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	-0.095
2	N	-0.523
3	N	-0.523
4	C	-0.171
5	C	-0.171
6	H	0.272
7	H	0.272
8	H	0.469
9	H	0.469

<r²>	80.917
(<r²>)^1/2	8.995

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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