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	hartrees
Energy at 0K	-224.631142
Energy at 298.15K	-224.637396
HF Energy	-224.631142
Nuclear repulsion energy	166.336857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3495	3147	10.83
2	A₁	3283	2956	0.87
3	A₁	1837	1654	28.85
4	A₁	1584	1426	19.33
5	A₁	1500	1350	17.72
6	A₁	1319	1188	3.58
7	A₁	1109	998	4.93
8	A₁	1026	924	13.56
9	A₂	1266	1140	0.00
10	A₂	1030	928	0.00
11	A₂	606	546	0.00
12	B₁	3341	3009	0.77
13	B₁	1150	1036	23.59
14	B₁	925	833	15.07
15	B₁	421	379	55.84
16	B₂	3477	3131	4.90
17	B₂	1911	1720	0.02
18	B₂	1505	1355	20.50
19	B₂	1380	1243	4.43
20	B₂	1154	1039	68.96
21	B₂	1029	927	71.60

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	2.2861	2.2861	1.0788	1.0788	3.2870	3.2870
N2	1.3698		1.9962	1.2546	2.1231	2.0505	2.0505	2.0594	3.1730
N3	1.3698	1.9962		2.1231	1.2546	2.0505	2.0505	3.1730	2.0594
C4	2.2861	1.2546	2.1231		1.4695	3.0127	3.0127	1.0650	2.3290
C5	2.2861	2.1231	1.2546	1.4695		3.0127	3.0127	2.3290	1.0650
H6	1.0788	2.0505	2.0505	3.0127	3.0127		1.7652	3.9525	3.9525
H7	1.0788	2.0505	2.0505	3.0127	3.0127	1.7652		3.9525	3.9525
H8	3.2870	2.0594	3.1730	1.0650	2.3290	3.9525	3.9525		2.9191
H9	3.2870	3.1730	2.0594	2.3290	1.0650	3.9525	3.9525	2.9191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.112	C1	N3	C5	121.112
N2	C1	N3	93.545	N2	C1	H6	113.195
N2	C1	H7	113.195	N2	C4	C5	102.116
N2	C4	H8	124.999	N3	C1	H6	113.195
N3	C1	H7	113.195	N3	C5	C4	102.116
N3	C5	H9	124.999	C4	C5	H9	132.885
C5	C4	H8	132.885	H6	C1	H7	109.790

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

using model chemistry: HF/SDD

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	-0.353
2	N	-0.149
3	N	-0.149
4	C	-0.183
5	C	-0.183
6	H	0.265
7	H	0.265
8	H	0.243
9	H	0.243

<r²>	78.069
(<r²>)^1/2	8.836

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

using model chemistry: HF/SDD

States and conformations

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