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	hartrees
Energy at 0K	-224.630634
Energy at 298.15K	-224.636887
HF Energy	-224.630634
Nuclear repulsion energy	166.331022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3496	3146	10.97
2	A₁	3285	2956	0.98
3	A₁	1838	1654	28.55
4	A₁	1584	1425	19.29
5	A₁	1500	1350	17.65
6	A₁	1319	1187	3.58
7	A₁	1109	998	4.93
8	A₁	1026	923	13.63
9	A₂	1265	1138	0.00
10	A₂	1031	928	0.00
11	A₂	607	546	0.00
12	B₁	3344	3009	0.89
13	B₁	1150	1035	23.65
14	B₁	925	833	15.14
15	B₁	422	379	55.92
16	B₂	3479	3130	5.05
17	B₂	1911	1720	0.02
18	B₂	1505	1354	20.70
19	B₂	1380	1242	4.43
20	B₂	1155	1039	68.98
21	B₂	1029	926	71.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.216
N2	0.000	0.998	0.277
N3	0.000	-0.998	0.277
C4	0.000	0.735	-0.949
C5	0.000	-0.735	-0.949
H6	-0.883	0.000	1.836
H7	0.883	0.000	1.836
H8	0.000	1.460	-1.730
H9	0.000	-1.460	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3698	1.3698	2.2862	2.2862	1.0788	1.0788	3.2871	3.2871
N2	1.3698		1.9962	1.2547	2.1232	2.0504	2.0504	2.0595	3.1732
N3	1.3698	1.9962		2.1232	1.2547	2.0504	2.0504	3.1732	2.0595
C4	2.2862	1.2547	2.1232		1.4697	3.0127	3.0127	1.0650	2.3291
C5	2.2862	2.1232	1.2547	1.4697		3.0127	3.0127	2.3291	1.0650
H6	1.0788	2.0504	2.0504	3.0127	3.0127		1.7652	3.9526	3.9526
H7	1.0788	2.0504	2.0504	3.0127	3.0127	1.7652		3.9526	3.9526
H8	3.2871	2.0595	3.1732	1.0650	2.3291	3.9526	3.9526		2.9194
H9	3.2871	3.1732	2.0595	2.3291	1.0650	3.9526	3.9526	2.9194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.115	C1	N3	C5	121.115
N2	C1	N3	93.548	N2	C1	H6	113.194
N2	C1	H7	113.194	N2	C4	C5	102.111
N2	C4	H8	124.999	N3	C1	H6	113.194
N3	C1	H7	113.194	N3	C5	C4	102.111
N3	C5	H9	124.999	C4	C5	H9	132.890
C5	C4	H8	132.890	H6	C1	H7	109.792

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

using model chemistry: HF/LANL2DZ

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	-0.340
2	N	-0.149
3	N	-0.149
4	C	-0.185
5	C	-0.185
6	H	0.261
7	H	0.261
8	H	0.243
9	H	0.243

<r²>	78.079
(<r²>)^1/2	8.836

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

using model chemistry: HF/LANL2DZ

States and conformations

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