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	hartrees
Energy at 0K	-225.690376
Energy at 298.15K	-225.696414
HF Energy	-224.804028
Nuclear repulsion energy	166.879095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3077	9.89
2	A₁	3103	2927	0.18
3	A₁	1735	1636	25.58
4	A₁	1455	1372	3.90
5	A₁	1419	1338	19.88
6	A₁	1265	1193	2.36
7	A₁	1047	988	0.77
8	A₁	946	892	12.63
9	A₂	1179	1112	0.00
10	A₂	926	873	0.00
11	A₂	545	514	0.00
12	B₁	3149	2970	0.28
13	B₁	1035	976	22.25
14	B₁	835	787	5.93
15	B₁	360	339	34.89
16	B₂	3248	3064	2.70
17	B₂	1795	1693	0.06
18	B₂	1430	1348	35.17
19	B₂	1271	1199	3.47
20	B₂	1098	1036	36.78
21	B₂	943	889	56.54

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	0.728	-0.944
C5	0.000	-0.728	-0.944
H6	-0.894	0.000	1.826
H7	0.894	0.000	1.826
H8	0.000	1.471	-1.727
H9	0.000	-1.471	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3590	1.3590	2.2670	2.2670	1.0901	1.0901	3.2782	3.2782
N2	1.3590		1.9941	1.2528	2.1148	2.0461	2.0461	2.0614	3.1806
N3	1.3590	1.9941		2.1148	1.2528	2.0461	2.0461	3.1806	2.0614
C4	2.2670	1.2528	2.1148		1.4558	3.0008	3.0008	1.0792	2.3340
C5	2.2670	2.1148	1.2528	1.4558		3.0008	3.0008	2.3340	1.0792
H6	1.0901	2.0461	2.0461	3.0008	3.0008		1.7884	3.9481	3.9481
H7	1.0901	2.0461	2.0461	3.0008	3.0008	1.7884		3.9481	3.9481
H8	3.2782	2.0614	3.1806	1.0792	2.3340	3.9481	3.9481		2.9419
H9	3.2782	3.1806	2.0614	2.3340	1.0792	3.9481	3.9481	2.9419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.397	C1	N3	C5	120.397
N2	C1	N3	94.392	N2	C1	H6	112.869
N2	C1	H7	112.869	N2	C4	C5	102.407
N2	C4	H8	124.078	N3	C1	H6	112.869
N3	C1	H7	112.869	N3	C5	C4	102.407
N3	C5	H9	124.078	C4	C5	H9	133.515
C5	C4	H8	133.515	H6	C1	H7	110.230

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

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

States and conformations

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