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	hartrees
Energy at 0K	-224.582156
Energy at 298.15K	-224.588220
HF Energy	-224.582156
Nuclear repulsion energy	165.912759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3160	7.55
2	A₁	3107	2982	1.66
3	A₁	1701	1632	20.45
4	A₁	1438	1380	20.88
5	A₁	1364	1309	1.94
6	A₁	1245	1195	9.57
7	A₁	1037	996	15.11
8	A₁	907	871	6.69
9	A₂	1179	1132	0.00
10	A₂	968	929	0.00
11	A₂	581	558	0.00
12	B₁	3154	3027	1.33
13	B₁	1011	970	22.12
14	B₁	862	827	8.74
15	B₁	384	369	50.39
16	B₂	3274	3143	10.16
17	B₂	1757	1687	0.26
18	B₂	1323	1270	8.88
19	B₂	1257	1206	1.38
20	B₂	1081	1038	31.50
21	B₂	971	932	94.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.215
N2	0.000	0.998	0.282
N3	0.000	-0.998	0.282
C4	0.000	0.736	-0.951
C5	0.000	-0.736	-0.951
H6	-0.899	0.000	1.837
H7	0.899	0.000	1.837
H8	0.000	1.466	-1.746
H9	0.000	-1.466	-1.746

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3659	1.3659	2.2878	2.2878	1.0935	1.0935	3.3032	3.3032
N2	1.3659		1.9955	1.2606	2.1280	2.0549	2.0549	2.0807	3.1905
N3	1.3659	1.9955		2.1280	1.2606	2.0549	2.0549	3.1905	2.0807
C4	2.2878	1.2606	2.1280		1.4730	3.0210	3.0210	1.0783	2.3411
C5	2.2878	2.1280	1.2606	1.4730		3.0210	3.0210	2.3411	1.0783
H6	1.0935	2.0549	2.0549	3.0210	3.0210		1.7979	3.9740	3.9740
H7	1.0935	2.0549	2.0549	3.0210	3.0210	1.7979		3.9740	3.9740
H8	3.3032	2.0807	3.1905	1.0783	2.3411	3.9740	3.9740		2.9317
H9	3.3032	3.1905	2.0807	2.3411	1.0783	3.9740	3.9740	2.9317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.112	C1	N3	C5	121.112
N2	C1	N3	93.854	N2	C1	H6	112.882
N2	C1	H7	112.882	N2	C4	C5	101.961
N2	C4	H8	125.476	N3	C1	H6	112.882
N3	C1	H7	112.882	N3	C5	C4	101.961
N3	C5	H9	125.476	C4	C5	H9	132.563
C5	C4	H8	132.563	H6	C1	H7	110.587

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

using model chemistry: PBE1PBE/3-21G*

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	-0.110
2	N	-0.516
3	N	-0.516
4	C	0.013
5	C	0.013
6	H	0.313
7	H	0.313
8	H	0.246
9	H	0.246

<r²>	77.679
(<r²>)^1/2	8.814

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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