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	hartrees
Energy at 0K	-225.891576
Energy at 298.15K	-225.897600
HF Energy	-225.891576
Nuclear repulsion energy	166.754698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3123	13.15
2	A₁	3082	2964	0.47
3	A₁	1727	1661	18.66
4	A₁	1420	1365	0.56
5	A₁	1366	1314	37.57
6	A₁	1271	1222	4.63
7	A₁	1048	1008	0.35
8	A₁	938	902	11.38
9	A₂	1132	1088	0.00
10	A₂	918	883	0.00
11	A₂	546	525	0.00
12	B₁	3128	3008	1.94
13	B₁	994	955	23.00
14	B₁	826	794	5.11
15	B₁	369	355	37.80
16	B₂	3232	3108	3.69
17	B₂	1800	1731	0.31
18	B₂	1401	1348	37.63
19	B₂	1226	1179	1.13
20	B₂	1083	1042	30.77
21	B₂	927	892	71.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
N2	0.000	0.997	0.282
N3	0.000	-0.997	0.282
C4	0.000	0.726	-0.946
C5	0.000	-0.726	-0.946
H6	-0.897	0.000	1.836
H7	0.897	0.000	1.836
H8	0.000	1.477	-1.734
H9	0.000	-1.477	-1.734

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3541	1.3541	2.2642	2.2642	1.0997	1.0997	3.2838	3.2838
N2	1.3541		1.9931	1.2574	2.1151	2.0520	2.0520	2.0725	3.1909
N3	1.3541	1.9931		2.1151	1.2574	2.0520	2.0520	3.1909	2.0725
C4	2.2642	1.2574	2.1151		1.4513	3.0112	3.0112	1.0888	2.3392
C5	2.2642	2.1151	1.2574	1.4513		3.0112	3.0112	2.3392	1.0888
H6	1.0997	2.0520	2.0520	3.0112	3.0112		1.7932	3.9659	3.9659
H7	1.0997	2.0520	2.0520	3.0112	3.0112	1.7932		3.9659	3.9659
H8	3.2838	2.0725	3.1909	1.0888	2.3392	3.9659	3.9659		2.9535
H9	3.2838	3.1909	2.0725	2.3392	1.0888	3.9659	3.9659	2.9535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.173	C1	N3	C5	120.173
N2	C1	N3	94.770	N2	C1	H6	113.084
N2	C1	H7	113.084	N2	C4	C5	102.442
N2	C4	H8	123.939	N3	C1	H6	113.084
N3	C1	H7	113.084	N3	C5	C4	102.442
N3	C5	H9	123.939	C4	C5	H9	133.619
C5	C4	H8	133.619	H6	C1	H7	109.227

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.928
2	N	-0.407
3	N	-0.407
4	C	0.407
5	C	0.407
6	H	-0.225
7	H	-0.225
8	H	-0.239
9	H	-0.239

<r²>	77.380
(<r²>)^1/2	8.797

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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