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	hartrees
Energy at 0K	-225.571058
Energy at 298.15K	-225.577012
HF Energy	-224.794146
Nuclear repulsion energy	166.705622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3134	11.78
2	A₁	3114	2975	0.62
3	A₁	1735	1657	27.21
4	A₁	1462	1396	4.96
5	A₁	1421	1358	15.18
6	A₁	1266	1209	2.61
7	A₁	1046	999	1.59
8	A₁	940	898	13.51
9	A₂	1171	1118	0.00
10	A₂	843	805	0.00
11	A₂	523	500	0.00
12	B₁	3162	3021	0.01
13	B₁	1044	998	20.91
14	B₁	815	779	7.20
15	B₁	321	307	36.09
16	B₂	3266	3120	5.12
17	B₂	1791	1711	0.24
18	B₂	1431	1367	34.68
19	B₂	1280	1223	2.97
20	B₂	1101	1051	36.95
21	B₂	939	897	55.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.206
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.728	-0.946
C5	0.000	-0.728	-0.946
H6	-0.896	0.000	1.827
H7	0.896	0.000	1.827
H8	0.000	1.471	-1.729
H9	0.000	-1.471	-1.729

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3607	1.3607	2.2713	2.2713	1.0905	1.0905	3.2824	3.2824
N2	1.3607		1.9945	1.2547	2.1166	2.0471	2.0471	2.0636	3.1823
N3	1.3607	1.9945		2.1166	1.2547	2.0471	2.0471	3.1823	2.0636
C4	2.2713	1.2547	2.1166		1.4569	3.0034	3.0034	1.0791	2.3348
C5	2.2713	2.1166	1.2547	1.4569		3.0034	3.0034	2.3348	1.0791
H6	1.0905	2.0471	2.0471	3.0034	3.0034		1.7925	3.9507	3.9507
H7	1.0905	2.0471	2.0471	3.0034	3.0034	1.7925		3.9507	3.9507
H8	3.2824	2.0636	3.1823	1.0791	2.3348	3.9507	3.9507		2.9424
H9	3.2824	3.1823	2.0636	2.3348	1.0791	3.9507	3.9507	2.9424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.501	C1	N3	C5	120.501
N2	C1	N3	94.257	N2	C1	H6	112.802
N2	C1	H7	112.802	N2	C4	C5	102.370
N2	C4	H8	124.137	N3	C1	H6	112.802
N3	C1	H7	112.802	N3	C5	C4	102.370
N3	C5	H9	124.137	C4	C5	H9	133.493
C5	C4	H8	133.493	H6	C1	H7	110.551

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

using model chemistry: QCISD/TZVP

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: QCISD/TZVP

States and conformations

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