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	hartrees
Energy at 0K	-225.642055
Energy at 298.15K	-225.648126
HF Energy	-224.748703
Nuclear repulsion energy	167.086928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3105	9.34
2	A₁	3134	2951	0.36
3	A₁	1762	1659	25.00
4	A₁	1461	1376	4.86
5	A₁	1423	1340	12.20
6	A₁	1275	1201	3.04
7	A₁	1058	996	1.46
8	A₁	953	897	14.92
9	A₂	1200	1130	0.00
10	A₂	952	897	0.00
11	A₂	560	527	0.00
12	B₁	3183	2998	0.01
13	B₁	1046	985	19.30
14	B₁	850	800	3.62
15	B₁	368	346	35.47
16	B₂	3282	3090	4.82
17	B₂	1820	1713	0.24
18	B₂	1431	1348	30.23
19	B₂	1274	1200	2.42
20	B₂	1105	1041	30.64
21	B₂	951	896	67.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.200
N2	0.000	0.997	0.279
N3	0.000	-0.997	0.279
C4	0.000	0.728	-0.942
C5	0.000	-0.728	-0.942
H6	-0.893	0.000	1.824
H7	0.893	0.000	1.824
H8	0.000	1.467	-1.727
H9	0.000	-1.467	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3573	1.3573	2.2622	2.2622	1.0896	1.0896	3.2744	3.2744
N2	1.3573		1.9938	1.2502	2.1130	2.0442	2.0442	2.0607	3.1772
N3	1.3573	1.9938		2.1130	1.2502	2.0442	2.0442	3.1772	2.0607
C4	2.2622	1.2502	2.1130		1.4554	2.9962	2.9962	1.0785	2.3307
C5	2.2622	2.1130	1.2502	1.4554		2.9962	2.9962	2.3307	1.0785
H6	1.0896	2.0442	2.0442	2.9962	2.9962		1.7866	3.9448	3.9448
H7	1.0896	2.0442	2.0442	2.9962	2.9962	1.7866		3.9448	3.9448
H8	3.2744	2.0607	3.1772	1.0785	2.3307	3.9448	3.9448		2.9332
H9	3.2744	3.1772	2.0607	2.3307	1.0785	3.9448	3.9448	2.9332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.304	C1	N3	C5	120.304
N2	C1	N3	94.525	N2	C1	H6	112.865
N2	C1	H7	112.865	N2	C4	C5	102.434
N2	C4	H8	124.322	N3	C1	H6	112.865
N3	C1	H7	112.865	N3	C5	C4	102.434
N3	C5	H9	124.322	C4	C5	H9	133.244
C5	C4	H8	133.244	H6	C1	H7	110.141

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)

States and conformations

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