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	hartrees
Energy at 0K	-225.592067
Energy at 298.15K	-225.598116
HF Energy	-224.748319
Nuclear repulsion energy	166.853576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3119	8.45
2	A₁	3130	2965	0.14
3	A₁	1762	1669	24.13
4	A₁	1461	1384	4.10
5	A₁	1424	1349	13.68
6	A₁	1275	1208	2.93
7	A₁	1057	1001	1.31
8	A₁	954	903	14.38
9	A₂	1182	1120	0.00
10	A₂	937	888	0.00
11	A₂	549	520	0.00
12	B₁	3179	3011	0.03
13	B₁	1042	987	19.74
14	B₁	844	799	3.81
15	B₁	360	341	35.64
16	B₂	3278	3105	4.43
17	B₂	1824	1727	0.30
18	B₂	1437	1361	30.10
19	B₂	1275	1208	2.13
20	B₂	1104	1046	30.57
21	B₂	951	901	65.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.203
N2	0.000	0.997	0.279
N3	0.000	-0.997	0.279
C4	0.000	0.729	-0.944
C5	0.000	-0.729	-0.944
H6	-0.894	0.000	1.828
H7	0.894	0.000	1.828
H8	0.000	1.471	-1.728
H9	0.000	-1.471	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3590	1.3590	2.2669	2.2669	1.0915	1.0915	3.2792	3.2792
N2	1.3590		1.9941	1.2522	2.1153	2.0478	2.0478	2.0624	3.1814
N3	1.3590	1.9941		2.1153	1.2522	2.0478	2.0478	3.1814	2.0624
C4	2.2669	1.2522	2.1153		1.4574	3.0026	3.0026	1.0798	2.3355
C5	2.2669	2.1153	1.2522	1.4574		3.0026	3.0026	2.3355	1.0798
H6	1.0915	2.0478	2.0478	3.0026	3.0026		1.7888	3.9511	3.9511
H7	1.0915	2.0478	2.0478	3.0026	3.0026	1.7888		3.9511	3.9511
H8	3.2792	2.0624	3.1814	1.0798	2.3355	3.9511	3.9511		2.9424
H9	3.2792	3.1814	2.0624	2.3355	1.0798	3.9511	3.9511	2.9424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.430	C1	N3	C5	120.430
N2	C1	N3	94.390	N2	C1	H6	112.921
N2	C1	H7	112.921	N2	C4	C5	102.375
N2	C4	H8	124.183	N3	C1	H6	112.921
N3	C1	H7	112.921	N3	C5	C4	102.375
N3	C5	H9	124.183	C4	C5	H9	133.442
C5	C4	H8	133.442	H6	C1	H7	110.060

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

using model chemistry: CCD/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: CCD/6-31G(2df,p)

States and conformations

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