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	hartrees
Energy at 0K	-226.102285
Energy at 298.15K	-226.108189
HF Energy	-226.102285
Nuclear repulsion energy	159.925340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3084	29.49
2	A₁	2990	2948	3.92
3	A₁	1493	1472	7.35
4	A₁	1366	1346	19.48
5	A₁	1309	1290	8.70
6	A₁	979	965	0.80
7	A₁	942	928	1.34
8	A₁	827	815	5.89
9	A₂	1149	1132	0.00
10	A₂	943	929	0.00
11	A₂	563	555	0.00
12	B₁	3021	2978	3.09
13	B₁	990	976	25.86
14	B₁	804	792	1.75
15	B₁	389	384	30.15
16	B₂	3113	3069	15.45
17	B₂	1594	1572	0.88
18	B₂	1250	1232	0.40
19	B₂	1222	1205	0.00
20	B₂	933	920	83.77
21	B₂	885	873	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.131
N2	0.000	1.200	0.297
N3	0.000	-1.200	0.297
C4	0.000	0.740	-0.912
C5	0.000	-0.740	-0.912
H6	-0.884	0.000	1.786
H7	0.884	0.000	1.786
H8	0.000	1.391	-1.785
H9	0.000	-1.391	-1.785

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.4619	1.4619	2.1726	2.1726	1.1002	1.1002	3.2311	3.2311
N2	1.4619		2.4008	1.2931	2.2856	2.1075	2.1075	2.0907	3.3239
N3	1.4619	2.4008		2.2856	1.2931	2.1075	2.1075	3.3239	2.0907
C4	2.1726	1.2931	2.2856		1.4795	2.9340	2.9340	1.0896	2.3026
C5	2.1726	2.2856	1.2931	1.4795		2.9340	2.9340	2.3026	1.0896
H6	1.1002	2.1075	2.1075	2.9340	2.9340		1.7674	3.9337	3.9337
H7	1.1002	2.1075	2.1075	2.9340	2.9340	1.7674		3.9337	3.9337
H8	3.2311	2.0907	3.3239	1.0896	2.3026	3.9337	3.9337		2.7813
H9	3.2311	3.3239	2.0907	2.3026	1.0896	3.9337	3.9337	2.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.378	C1	N3	C5	112.378
N2	C1	N3	103.273	N2	C1	H6	110.991
N2	C1	H7	110.991	N2	C4	C5	105.986
N2	C4	H8	122.834	N3	C1	H6	110.991
N3	C1	H7	110.991	N3	C5	C4	105.986
N3	C5	H9	122.834	C4	C5	H9	131.180
C5	C4	H8	131.180	H6	C1	H7	109.496

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

using model chemistry: B97D3/6-311G**

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	-0.021
2	N	-0.255
3	N	-0.255
4	C	-0.000
5	C	-0.000
6	H	0.155
7	H	0.155
8	H	0.111
9	H	0.111

<r²>	82.022
(<r²>)^1/2	9.057

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

using model chemistry: B97D3/6-311G**

States and conformations

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