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	hartrees
Energy at 0K	-225.683579
Energy at 298.15K	-225.689627
HF Energy	-224.804258
Nuclear repulsion energy	166.991185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3083	9.58
2	A₁	3108	2932	0.04
3	A₁	1742	1643	25.21
4	A₁	1457	1374	3.25
5	A₁	1423	1342	21.74
6	A₁	1269	1197	2.28
7	A₁	1052	992	0.70
8	A₁	951	897	11.95
9	A₂	1181	1114	0.00
10	A₂	930	877	0.00
11	A₂	547	516	0.00
12	B₁	3156	2976	0.38
13	B₁	1036	977	22.56
14	B₁	838	790	5.57
15	B₁	360	339	35.05
16	B₂	3255	3070	2.52
17	B₂	1807	1704	0.00
18	B₂	1437	1356	34.74
19	B₂	1276	1203	3.01
20	B₂	1102	1039	36.77
21	B₂	949	895	55.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.202
N2	0.000	0.997	0.279
N3	0.000	-0.997	0.279
C4	0.000	0.727	-0.943
C5	0.000	-0.727	-0.943
H6	-0.894	0.000	1.825
H7	0.894	0.000	1.825
H8	0.000	1.469	-1.726
H9	0.000	-1.469	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3585	1.3585	2.2647	2.2647	1.0899	1.0899	3.2760	3.2760
N2	1.3585		1.9940	1.2514	2.1134	2.0455	2.0455	2.0602	3.1786
N3	1.3585	1.9940		2.1134	1.2514	2.0455	2.0455	3.1786	2.0602
C4	2.2647	1.2514	2.1134		1.4545	2.9985	2.9985	1.0789	2.3319
C5	2.2647	2.1134	1.2514	1.4545		2.9985	2.9985	2.3319	1.0789
H6	1.0899	2.0455	2.0455	2.9985	2.9985		1.7879	3.9460	3.9460
H7	1.0899	2.0455	2.0455	2.9985	2.9985	1.7879		3.9460	3.9460
H8	3.2760	2.0602	3.1786	1.0789	2.3319	3.9460	3.9460		2.9382
H9	3.2760	3.1786	2.0602	2.3319	1.0789	3.9460	3.9460	2.9382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.336	C1	N3	C5	120.336
N2	C1	N3	94.429	N2	C1	H6	112.864
N2	C1	H7	112.864	N2	C4	C5	102.450
N2	C4	H8	124.108	N3	C1	H6	112.864
N3	C1	H7	112.864	N3	C5	C4	102.450
N3	C5	H9	124.108	C4	C5	H9	133.442
C5	C4	H8	133.442	H6	C1	H7	110.219

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

using model chemistry: CCD/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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