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	hartrees
Energy at 0K	-225.514856
Energy at 298.15K	-225.520854
HF Energy	-224.754321
Nuclear repulsion energy	165.688118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3154	10.61
2	A₁	3102	2992	0.22
3	A₁	1731	1670	24.47
4	A₁	1443	1392	0.73
5	A₁	1409	1359	22.04
6	A₁	1272	1227	2.49
7	A₁	1045	1008	0.35
8	A₁	940	906	12.12
9	A₂	1159	1118	0.00
10	A₂	899	867	0.00
11	A₂	532	513	0.00
12	B₁	3155	3043	0.09
13	B₁	1019	983	23.81
14	B₁	823	794	5.94
15	B₁	343	330	34.00
16	B₂	3255	3139	3.07
17	B₂	1793	1729	0.01
18	B₂	1428	1377	37.02
19	B₂	1250	1206	3.66
20	B₂	1092	1053	31.13
21	B₂	938	905	55.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.214
N2	0.000	0.998	0.283
N3	0.000	-0.998	0.283
C4	0.000	0.733	-0.954
C5	0.000	-0.733	-0.954
H6	-0.904	0.000	1.842
H7	0.904	0.000	1.842
H8	0.000	1.490	-1.740
H9	0.000	-1.490	-1.740

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3650	1.3650	2.2892	2.2892	1.1008	1.1008	3.3086	3.3086
N2	1.3650		1.9953	1.2648	2.1276	2.0603	2.0603	2.0817	3.2059
N3	1.3650	1.9953		2.1276	1.2648	2.0603	2.0603	3.2059	2.0817
C4	2.2892	1.2648	2.1276		1.4669	3.0290	3.0290	1.0905	2.3579
C5	2.2892	2.1276	1.2648	1.4669		3.0290	3.0290	2.3579	1.0905
H6	1.1008	2.0603	2.0603	3.0290	3.0290		1.8085	3.9835	3.9835
H7	1.1008	2.0603	2.0603	3.0290	3.0290	1.8085		3.9835	3.9835
H8	3.3086	2.0817	3.2059	1.0905	2.3579	3.9835	3.9835		2.9791
H9	3.3086	3.2059	2.0817	2.3579	1.0905	3.9835	3.9835	2.9791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.982	C1	N3	C5	120.982
N2	C1	N3	93.922	N2	C1	H6	112.906
N2	C1	H7	112.906	N2	C4	C5	102.057
N2	C4	H8	124.050	N3	C1	H6	112.906
N3	C1	H7	112.906	N3	C5	C4	102.057
N3	C5	H9	124.050	C4	C5	H9	133.893
C5	C4	H8	133.893	H6	C1	H7	110.460

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

using model chemistry: CCD/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: CCD/aug-cc-pVDZ

States and conformations

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