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	hartrees
Energy at 0K	-224.806507
Energy at 298.15K	-224.812755
HF Energy	-224.806507
Nuclear repulsion energy	168.259621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3374	3071	17.85
2	A₁	3212	2924	5.74
3	A₁	1883	1713	34.83
4	A₁	1562	1422	1.76
5	A₁	1515	1379	21.42
6	A₁	1317	1199	1.18
7	A₁	1103	1003	2.43
8	A₁	1019	928	15.76
9	A₂	1266	1152	0.00
10	A₂	1051	957	0.00
11	A₂	594	541	0.00
12	B₁	3250	2958	1.68
13	B₁	1132	1030	28.20
14	B₁	926	843	4.87
15	B₁	402	366	37.52
16	B₂	3358	3056	8.15
17	B₂	1950	1774	0.00
18	B₂	1538	1400	42.49
19	B₂	1368	1245	2.58
20	B₂	1161	1056	48.76
21	B₂	1000	911	68.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.190
N2	0.000	0.997	0.272
N3	0.000	-0.997	0.272
C4	0.000	0.726	-0.929
C5	0.000	-0.726	-0.929
H6	-0.886	0.000	1.811
H7	0.886	0.000	1.811
H8	0.000	1.452	-1.716
H9	0.000	-1.452	-1.716

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3550	1.3550	2.2400	2.2400	1.0819	1.0819	3.2491	3.2491
N2	1.3550		1.9933	1.2311	2.1002	2.0363	2.0363	2.0400	3.1547
N3	1.3550	1.9933		2.1002	1.2311	2.0363	2.0363	3.1547	2.0400
C4	2.2400	1.2311	2.1002		1.4524	2.9697	2.9697	1.0712	2.3166
C5	2.2400	2.1002	1.2311	1.4524		2.9697	2.9697	2.3166	1.0712
H6	1.0819	2.0363	2.0363	2.9697	2.9697		1.7722	3.9161	3.9161
H7	1.0819	2.0363	2.0363	2.9697	2.9697	1.7722		3.9161	3.9161
H8	3.2491	2.0400	3.1547	1.0712	2.3166	3.9161	3.9161		2.9050
H9	3.2491	3.1547	2.0400	2.3166	1.0712	3.9161	3.9161	2.9050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.958	C1	N3	C5	119.958
N2	C1	N3	94.705	N2	C1	H6	112.877
N2	C1	H7	112.877	N2	C4	C5	102.689
N2	C4	H8	124.621	N3	C1	H6	112.877
N3	C1	H7	112.877	N3	C5	C4	102.689
N3	C5	H9	124.621	C4	C5	H9	132.690
C5	C4	H8	132.690	H6	C1	H7	109.966

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

using model chemistry: HF/cc-pVTZ

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	0.025
2	N	-0.195
3	N	-0.195
4	C	-0.120
5	C	-0.120
6	H	0.124
7	H	0.124
8	H	0.179
9	H	0.179

<r²>	76.171
(<r²>)^1/2	8.728

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

using model chemistry: HF/cc-pVTZ

States and conformations

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