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	hartrees
Energy at 0K	-225.521140
Energy at 298.15K	-225.527125
HF Energy	-224.753999
Nuclear repulsion energy	165.569995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3145	10.73
2	A₁	3098	2984	0.46
3	A₁	1725	1662	24.99
4	A₁	1439	1387	1.22
5	A₁	1406	1354	20.28
6	A₁	1268	1222	2.57
7	A₁	1039	1001	0.40
8	A₁	934	900	13.15
9	A₂	1157	1115	0.00
10	A₂	892	860	0.00
11	A₂	529	510	0.00
12	B₁	3150	3035	0.05
13	B₁	1018	981	23.36
14	B₁	819	789	6.35
15	B₁	342	330	33.84
16	B₂	3249	3130	3.28
17	B₂	1781	1716	0.03
18	B₂	1419	1367	37.87
19	B₂	1246	1200	4.33
20	B₂	1088	1048	31.12
21	B₂	931	897	56.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.216
N2	0.000	0.998	0.283
N3	0.000	-0.998	0.283
C4	0.000	0.734	-0.955
C5	0.000	-0.734	-0.955
H6	-0.905	0.000	1.843
H7	0.905	0.000	1.843
H8	0.000	1.492	-1.740
H9	0.000	-1.492	-1.740

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3657	1.3657	2.2918	2.2918	1.1009	1.1009	3.3110	3.3110
N2	1.3657		1.9954	1.2661	2.1292	2.0609	2.0609	2.0828	3.2079
N3	1.3657	1.9954		2.1292	1.2661	2.0609	2.0609	3.2079	2.0828
C4	2.2918	1.2661	2.1292		1.4686	3.0313	3.0313	1.0907	2.3602
C5	2.2918	2.1292	1.2661	1.4686		3.0313	3.0313	2.3602	1.0907
H6	1.1009	2.0609	2.0609	3.0313	3.0313		1.8092	3.9855	3.9855
H7	1.1009	2.0609	2.0609	3.0313	3.0313	1.8092		3.9855	3.9855
H8	3.3110	2.0828	3.2079	1.0907	2.3602	3.9855	3.9855		2.9830
H9	3.3110	3.2079	2.0828	2.3602	1.0907	3.9855	3.9855	2.9830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.057	C1	N3	C5	121.057
N2	C1	N3	93.867	N2	C1	H6	112.904
N2	C1	H7	112.904	N2	C4	C5	102.009
N2	C4	H8	124.026	N3	C1	H6	112.904
N3	C1	H7	112.904	N3	C5	C4	102.009
N3	C5	H9	124.026	C4	C5	H9	133.965
C5	C4	H8	133.965	H6	C1	H7	110.506

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

using model chemistry: CCSD/aug-cc-pVDZ

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

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

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