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	hartrees
Energy at 0K	-226.037310
Energy at 298.15K	-226.043361
HF Energy	-225.729986
Nuclear repulsion energy	167.126845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3103	14.35
2	A₁	3086	2950	0.02
3	A₁	1689	1614	21.80
4	A₁	1422	1359	5.16
5	A₁	1398	1336	20.37
6	A₁	1257	1202	4.21
7	A₁	1040	994	2.01
8	A₁	937	896	12.93
9	A₂	1158	1106	0.00
10	A₂	939	898	0.00
11	A₂	554	529	0.00
12	B₁	3122	2984	0.61
13	B₁	1019	974	21.41
14	B₁	839	802	5.17
15	B₁	373	357	36.33
16	B₂	3232	3089	5.56
17	B₂	1756	1679	0.08
18	B₂	1390	1329	33.72
19	B₂	1255	1200	1.17
20	B₂	1087	1039	36.45
21	B₂	942	900	70.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.198
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.725	-0.944
C5	0.000	-0.725	-0.944
H6	-0.890	0.000	1.827
H7	0.890	0.000	1.827
H8	0.000	1.465	-1.726
H9	0.000	-1.465	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3548	1.3548	2.2612	2.2612	1.0893	1.0893	3.2708	3.2708
N2	1.3548		1.9932	1.2540	2.1124	2.0434	2.0434	2.0606	3.1760
N3	1.3548	1.9932		2.1124	1.2540	2.0434	2.0434	3.1760	2.0606
C4	2.2612	1.2540	2.1124		1.4497	2.9986	2.9986	1.0772	2.3256
C5	2.2612	2.1124	1.2540	1.4497		2.9986	2.9986	2.3256	1.0772
H6	1.0893	2.0434	2.0434	2.9986	2.9986		1.7795	3.9446	3.9446
H7	1.0893	2.0434	2.0434	2.9986	2.9986	1.7795		3.9446	3.9446
H8	3.2708	2.0606	3.1760	1.0772	2.3256	3.9446	3.9446		2.9305
H9	3.2708	3.1760	2.0606	2.3256	1.0772	3.9446	3.9446	2.9305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.123	C1	N3	C5	120.123
N2	C1	N3	94.721	N2	C1	H6	113.004
N2	C1	H7	113.004	N2	C4	C5	102.516
N2	C4	H8	124.062	N3	C1	H6	113.004
N3	C1	H7	113.004	N3	C5	C4	102.516
N3	C5	H9	124.062	C4	C5	H9	133.421
C5	C4	H8	133.421	H6	C1	H7	109.533

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

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