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	hartrees
Energy at 0K	-225.909480
Energy at 298.15K	-225.915505
HF Energy	-225.909480
Nuclear repulsion energy	166.756568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3125	13.81
2	A₁	3079	2963	0.36
3	A₁	1725	1660	19.09
4	A₁	1418	1364	0.56
5	A₁	1366	1315	37.01
6	A₁	1269	1221	4.71
7	A₁	1047	1007	0.41
8	A₁	938	902	11.28
9	A₂	1132	1089	0.00
10	A₂	919	885	0.00
11	A₂	547	526	0.00
12	B₁	3124	3006	1.69
13	B₁	994	956	22.87
14	B₁	827	796	5.02
15	B₁	370	356	37.71
16	B₂	3232	3110	4.04
17	B₂	1798	1730	0.35
18	B₂	1399	1347	37.84
19	B₂	1227	1180	1.16
20	B₂	1083	1042	31.00
21	B₂	928	893	71.10

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	-0.896	0.000	1.836
H7	0.896	0.000	1.836
H8	0.000	1.476	-1.734
H9	0.000	-1.476	-1.734

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3541	1.3541	2.2641	2.2641	1.0997	1.0997	3.2837	3.2837
N2	1.3541		1.9931	1.2573	2.1151	2.0523	2.0523	2.0726	3.1907
N3	1.3541	1.9931		2.1151	1.2573	2.0523	2.0523	3.1907	2.0726
C4	2.2641	1.2573	2.1151		1.4514	3.0115	3.0115	1.0887	2.3390
C5	2.2641	2.1151	1.2573	1.4514		3.0115	3.0115	2.3390	1.0887
H6	1.0997	2.0523	2.0523	3.0115	3.0115		1.7925	3.9662	3.9662
H7	1.0997	2.0523	2.0523	3.0115	3.0115	1.7925		3.9662	3.9662
H8	3.2837	2.0726	3.1907	1.0887	2.3390	3.9662	3.9662		2.9528
H9	3.2837	3.1907	2.0726	2.3390	1.0887	3.9662	3.9662	2.9528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.176	C1	N3	C5	120.176
N2	C1	N3	94.770	N2	C1	H6	113.102
N2	C1	H7	113.102	N2	C4	C5	102.439
N2	C4	H8	123.965	N3	C1	H6	113.102
N3	C1	H7	113.102	N3	C5	C4	102.439
N3	C5	H9	123.965	C4	C5	H9	133.596
C5	C4	H8	133.596	H6	C1	H7	109.169

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

using model chemistry: HSEh1PBE/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	0.923
2	N	-0.375
3	N	-0.375
4	C	0.403
5	C	0.403
6	H	-0.238
7	H	-0.238
8	H	-0.252
9	H	-0.252

<r²>	77.390
(<r²>)^1/2	8.797

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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