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	hartrees
Energy at 0K	-224.527900
Energy at 298.15K	-224.533947
HF Energy	-224.367860
Nuclear repulsion energy	165.417118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3290	9.05
2	A₁	3117	3117	0.34
3	A₁	1667	1667	25.41
4	A₁	1480	1480	11.59
5	A₁	1361	1361	0.80
6	A₁	1239	1239	6.58
7	A₁	1026	1026	17.20
8	A₁	884	884	5.65
9	A₂	1190	1190	0.00
10	A₂	940	940	0.00
11	A₂	577	577	0.00
12	B₁	3162	3162	0.12
13	B₁	1033	1033	18.55
14	B₁	855	855	9.75
15	B₁	379	379	45.76
16	B₂	3274	3274	12.09
17	B₂	1711	1711	0.33
18	B₂	1328	1328	9.69
19	B₂	1275	1275	2.01
20	B₂	1066	1066	29.95
21	B₂	976	976	88.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.222
N2	0.000	0.998	0.282
N3	0.000	-0.998	0.282
C4	0.000	0.740	-0.956
C5	0.000	-0.740	-0.956
H6	-0.898	0.000	1.841
H7	0.898	0.000	1.841
H8	0.000	1.470	-1.747
H9	0.000	-1.470	-1.747

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3712	1.3712	2.3007	2.3007	1.0908	1.0908	3.3136	3.3136
N2	1.3712		1.9964	1.2648	2.1345	2.0575	2.0575	2.0837	3.1955
N3	1.3712	1.9964		2.1345	1.2648	2.0575	2.0575	3.1955	2.0837
C4	2.3007	1.2648	2.1345		1.4807	3.0296	3.0296	1.0763	2.3477
C5	2.3007	2.1345	1.2648	1.4807		3.0296	3.0296	2.3477	1.0763
H6	1.0908	2.0575	2.0575	3.0296	3.0296		1.7967	3.9804	3.9804
H7	1.0908	2.0575	2.0575	3.0296	3.0296	1.7967		3.9804	3.9804
H8	3.3136	2.0837	3.1955	1.0763	2.3477	3.9804	3.9804		2.9400
H9	3.3136	3.1955	2.0837	2.3477	1.0763	3.9804	3.9804	2.9400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.521	C1	N3	C5	121.521
N2	C1	N3	93.434	N2	C1	H6	112.883
N2	C1	H7	112.883	N2	C4	C5	101.763
N2	C4	H8	125.559	N3	C1	H6	112.883
N3	C1	H7	112.883	N3	C5	C4	101.763
N3	C5	H9	125.559	C4	C5	H9	132.679
C5	C4	H8	132.679	H6	C1	H7	110.896

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

using model chemistry: B2PLYP/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	-0.059
2	N	-0.502
3	N	-0.502
4	C	0.030
5	C	0.030
6	H	0.282
7	H	0.282
8	H	0.220
9	H	0.220

<r²>	78.217
(<r²>)^1/2	8.844

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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