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	hartrees
Energy at 0K	-225.514623
Energy at 298.15K	-225.520632
HF Energy	-224.769409
Nuclear repulsion energy	166.512384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3108	12.60
2	A₁	3100	2961	0.39
3	A₁	1747	1669	21.87
4	A₁	1466	1400	7.05
5	A₁	1423	1359	15.61
6	A₁	1277	1219	3.94
7	A₁	1052	1005	1.08
8	A₁	949	907	15.79
9	A₂	1173	1121	0.00
10	A₂	887	847	0.00
11	A₂	541	516	0.00
12	B₁	3150	3009	0.13
13	B₁	1037	990	22.89
14	B₁	824	787	9.94
15	B₁	353	337	35.52
16	B₂	3239	3094	5.81
17	B₂	1808	1727	0.00
18	B₂	1442	1377	35.34
19	B₂	1262	1205	3.16
20	B₂	1101	1051	33.49
21	B₂	950	908	63.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.206
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.730	-0.947
C5	0.000	-0.730	-0.947
H6	-0.898	0.000	1.831
H7	0.898	0.000	1.831
H8	0.000	1.480	-1.730
H9	0.000	-1.480	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3603	1.3603	2.2729	2.2729	1.0947	1.0947	3.2876	3.2876
N2	1.3603		1.9944	1.2559	2.1189	2.0509	2.0509	2.0675	3.1904
N3	1.3603	1.9944		2.1189	1.2559	2.0509	2.0509	3.1904	2.0675
C4	2.2729	1.2559	2.1189		1.4603	3.0095	3.0095	1.0844	2.3450
C5	2.2729	2.1189	1.2559	1.4603		3.0095	3.0095	2.3450	1.0844
H6	1.0947	2.0509	2.0509	3.0095	3.0095		1.7969	3.9596	3.9596
H7	1.0947	2.0509	2.0509	3.0095	3.0095	1.7969		3.9596	3.9596
H8	3.2876	2.0675	3.1904	1.0844	2.3450	3.9596	3.9596		2.9605
H9	3.2876	3.1904	2.0675	2.3450	1.0844	3.9596	3.9596	2.9605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.580	C1	N3	C5	120.580
N2	C1	N3	94.288	N2	C1	H6	112.868
N2	C1	H7	112.868	N2	C4	C5	102.277
N2	C4	H8	123.954	N3	C1	H6	112.868
N3	C1	H7	112.868	N3	C5	C4	102.277
N3	C5	H9	123.954	C4	C5	H9	133.769
C5	C4	H8	133.769	H6	C1	H7	110.311

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

using model chemistry: CCD/6-311G*

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: CCD/6-311G*

States and conformations

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