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	hartrees
Energy at 0K	-225.996707
Energy at 298.15K	-226.002707
HF Energy	-225.722385
Nuclear repulsion energy	166.950286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3107	12.64
2	A₁	3090	2948	0.10
3	A₁	1689	1611	23.14
4	A₁	1425	1360	7.00
5	A₁	1399	1335	20.98
6	A₁	1255	1198	4.44
7	A₁	1039	992	2.23
8	A₁	935	893	11.77
9	A₂	1154	1101	0.00
10	A₂	888	847	0.00
11	A₂	542	517	0.00
12	B₁	3131	2987	0.56
13	B₁	1023	976	19.91
14	B₁	827	789	6.43
15	B₁	351	335	39.43
16	B₂	3243	3094	4.94
17	B₂	1756	1676	0.39
18	B₂	1392	1329	33.29
19	B₂	1262	1205	1.06
20	B₂	1088	1038	39.41
21	B₂	938	895	65.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.201
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.725	-0.945
C5	0.000	-0.725	-0.945
H6	-0.892	0.000	1.828
H7	0.892	0.000	1.828
H8	0.000	1.468	-1.728
H9	0.000	-1.468	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3562	1.3562	2.2647	2.2647	1.0909	1.0909	3.2756	3.2756
N2	1.3562		1.9935	1.2554	2.1139	2.0455	2.0455	2.0632	3.1795
N3	1.3562	1.9935		2.1139	1.2554	2.0455	2.0455	3.1795	2.0632
C4	2.2647	1.2554	2.1139		1.4510	3.0022	3.0022	1.0789	2.3289
C5	2.2647	2.1139	1.2554	1.4510		3.0022	3.0022	2.3289	1.0789
H6	1.0909	2.0455	2.0455	3.0022	3.0022		1.7843	3.9493	3.9493
H7	1.0909	2.0455	2.0455	3.0022	3.0022	1.7843		3.9493	3.9493
H8	3.2756	2.0632	3.1795	1.0789	2.3289	3.9493	3.9493		2.9358
H9	3.2756	3.1795	2.0632	2.3289	1.0789	3.9493	3.9493	2.9358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.215	C1	N3	C5	120.215
N2	C1	N3	94.612	N2	C1	H6	112.970
N2	C1	H7	112.970	N2	C4	C5	102.479
N2	C4	H8	124.043	N3	C1	H6	112.970
N3	C1	H7	112.970	N3	C5	C4	102.479
N3	C5	H9	124.043	C4	C5	H9	133.478
C5	C4	H8	133.478	H6	C1	H7	109.727

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

using model chemistry: B2PLYP=FULL/TZVP

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/TZVP

States and conformations

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