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	hartrees
Energy at 0K	-225.473732
Energy at 298.15K	-225.479743
HF Energy	-224.740693
Nuclear repulsion energy	165.896376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3132	10.31
2	A₁	3117	2982	0.82
3	A₁	1761	1684	20.98
4	A₁	1452	1390	0.38
5	A₁	1412	1351	17.13
6	A₁	1285	1229	3.11
7	A₁	1050	1005	1.13
8	A₁	943	902	15.62
9	A₂	1164	1114	0.00
10	A₂	910	870	0.00
11	A₂	538	515	0.00
12	B₁	3172	3035	0.20
13	B₁	1026	982	22.29
14	B₁	828	793	5.77
15	B₁	346	331	32.77
16	B₂	3257	3116	6.05
17	B₂	1819	1740	0.04
18	B₂	1446	1383	41.55
19	B₂	1257	1203	2.08
20	B₂	1101	1053	26.67
21	B₂	945	904	64.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.211
N2	0.000	0.997	0.282
N3	0.000	-0.997	0.282
C4	0.000	0.733	-0.952
C5	0.000	-0.733	-0.952
H6	-0.903	0.000	1.842
H7	0.903	0.000	1.842
H8	0.000	1.491	-1.739
H9	0.000	-1.491	-1.739

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3626	1.3626	2.2831	2.2831	1.1019	1.1019	3.3048	3.3048
N2	1.3626		1.9949	1.2619	2.1252	2.0601	2.0601	2.0805	3.2056
N3	1.3626	1.9949		2.1252	1.2619	2.0601	2.0601	3.2056	2.0805
C4	2.2831	1.2619	2.1252		1.4659	3.0263	3.0263	1.0927	2.3589
C5	2.2831	2.1252	1.2619	1.4659		3.0263	3.0263	2.3589	1.0927
H6	1.1019	2.0601	2.0601	3.0263	3.0263		1.8057	3.9828	3.9828
H7	1.1019	2.0601	2.0601	3.0263	3.0263	1.8057		3.9828	3.9828
H8	3.3048	2.0805	3.2056	1.0927	2.3589	3.9828	3.9828		2.9814
H9	3.3048	3.2056	2.0805	2.3589	1.0927	3.9828	3.9828	2.9814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.847	C1	N3	C5	120.847
N2	C1	N3	94.108	N2	C1	H6	112.991
N2	C1	H7	112.991	N2	C4	C5	102.098
N2	C4	H8	123.996	N3	C1	H6	112.991
N3	C1	H7	112.991	N3	C5	C4	102.098
N3	C5	H9	123.996	C4	C5	H9	133.906
C5	C4	H8	133.906	H6	C1	H7	110.040

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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

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