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	hartrees
Energy at 0K	-224.743505
Energy at 298.15K	-224.749731
HF Energy	-224.743505
Nuclear repulsion energy	167.740780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3399	3086	13.89
2	A₁	3234	2937	4.66
3	A₁	1905	1730	30.10
4	A₁	1547	1405	0.02
5	A₁	1511	1372	20.70
6	A₁	1333	1210	2.18
7	A₁	1108	1006	1.95
8	A₁	1017	923	17.16
9	A₂	1253	1137	0.00
10	A₂	1034	938	0.00
11	A₂	589	535	0.00
12	B₁	3283	2981	2.52
13	B₁	1118	1015	27.77
14	B₁	915	831	4.28
15	B₁	394	358	37.70
16	B₂	3381	3070	8.17
17	B₂	1971	1790	0.01
18	B₂	1547	1405	53.47
19	B₂	1350	1226	1.65
20	B₂	1165	1057	41.97
21	B₂	999	907	72.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.194
N2	0.000	0.997	0.274
N3	0.000	-0.997	0.274
C4	0.000	0.727	-0.933
C5	0.000	-0.727	-0.933
H6	-0.892	0.000	1.819
H7	0.892	0.000	1.819
H8	0.000	1.464	-1.723
H9	0.000	-1.464	-1.723

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3559	1.3559	2.2477	2.2477	1.0891	1.0891	3.2634	3.2634
N2	1.3559		1.9935	1.2372	2.1048	2.0431	2.0431	2.0512	3.1693
N3	1.3559	1.9935		2.1048	1.2372	2.0431	2.0431	3.1693	2.0512
C4	2.2477	1.2372	2.1048		1.4545	2.9829	2.9829	1.0801	2.3293
C5	2.2477	2.1048	1.2372	1.4545		2.9829	2.9829	2.3293	1.0801
H6	1.0891	2.0431	2.0431	2.9829	2.9829		1.7838	3.9348	3.9348
H7	1.0891	2.0431	2.0431	2.9829	2.9829	1.7838		3.9348	3.9348
H8	3.2634	2.0512	3.1693	1.0801	2.3293	3.9348	3.9348		2.9281
H9	3.2634	3.1693	2.0512	2.3293	1.0801	3.9348	3.9348	2.9281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.105	C1	N3	C5	120.105
N2	C1	N3	94.630	N2	C1	H6	112.900
N2	C1	H7	112.900	N2	C4	C5	102.580
N2	C4	H8	124.406	N3	C1	H6	112.900
N3	C1	H7	112.900	N3	C5	C4	102.580
N3	C5	H9	124.406	C4	C5	H9	133.014
C5	C4	H8	133.014	H6	C1	H7	109.947

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.294
2	N	-0.321
3	N	-0.321
4	C	0.055
5	C	0.055
6	H	0.076
7	H	0.076
8	H	0.043
9	H	0.043

<r²>	76.437
(<r²>)^1/2	8.743

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

using model chemistry: HF/cc-pVDZ

States and conformations

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