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	hartrees
Energy at 0K	-225.950517
Energy at 298.15K	-225.956551
HF Energy	-225.950517
Nuclear repulsion energy	167.362782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3111	13.02
2	A₁	3073	2951	0.40
3	A₁	1725	1656	20.03
4	A₁	1416	1359	0.06
5	A₁	1379	1324	37.79
6	A₁	1261	1211	5.60
7	A₁	1047	1005	1.86
8	A₁	941	904	11.62
9	A₂	1144	1099	0.00
10	A₂	921	884	0.00
11	A₂	553	531	0.00
12	B₁	3111	2987	1.38
13	B₁	1008	967	20.41
14	B₁	834	800	5.00
15	B₁	369	354	41.56
16	B₂	3226	3097	5.05
17	B₂	1799	1727	0.62
18	B₂	1397	1341	34.90
19	B₂	1246	1196	0.47
20	B₂	1088	1044	34.38
21	B₂	936	899	72.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.193
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.724	-0.940
C5	0.000	-0.724	-0.940
H6	-0.891	0.000	1.829
H7	0.891	0.000	1.829
H8	0.000	1.467	-1.727
H9	0.000	-1.467	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3515	1.3515	2.2530	2.2530	1.0944	1.0944	3.2679	3.2679
N2	1.3515		1.9925	1.2503	2.1090	2.0458	2.0458	2.0613	3.1774
N3	1.3515	1.9925		2.1090	1.2503	2.0458	2.0458	3.1774	2.0613
C4	2.2530	1.2503	2.1090		1.4477	2.9976	2.9976	1.0822	2.3279
C5	2.2530	2.1090	1.2503	1.4477		2.9976	2.9976	2.3279	1.0822
H6	1.0944	2.0458	2.0458	2.9976	2.9976		1.7819	3.9483	3.9483
H7	1.0944	2.0458	2.0458	2.9976	2.9976	1.7819		3.9483	3.9483
H8	3.2679	2.0613	3.1774	1.0822	2.3279	3.9483	3.9483		2.9344
H9	3.2679	3.1774	2.0613	2.3279	1.0822	3.9483	3.9483	2.9344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.929	C1	N3	C5	119.929
N2	C1	N3	94.976	N2	C1	H6	113.107
N2	C1	H7	113.107	N2	C4	C5	102.583
N2	C4	H8	124.032	N3	C1	H6	113.107
N3	C1	H7	113.107	N3	C5	C4	102.583
N3	C5	H9	124.032	C4	C5	H9	133.385
C5	C4	H8	133.385	H6	C1	H7	108.993

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

using model chemistry: HSEh1PBE/TZVP

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	-0.302
2	N	-0.055
3	N	-0.055
4	C	-0.106
5	C	-0.106
6	H	0.188
7	H	0.188
8	H	0.123
9	H	0.123

<r²>	76.845
(<r²>)^1/2	8.766

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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