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	hartrees
Energy at 0K	-223.119764
Energy at 298.15K	-223.125264
HF Energy	-223.119764
Nuclear repulsion energy	162.752511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3386	3386	5.51
2	A₁	3226	3226	21.47
3	A₁	1721	1721	10.46
4	A₁	1481	1481	14.17
5	A₁	1357	1357	1.37
6	A₁	1303	1303	10.36
7	A₁	1017	1017	2.71
8	A₁	886	886	7.58
9	A₂	1147	1147	0.00
10	A₂	838	838	0.00
11	A₂	522	522	0.00
12	B₁	3325	3325	10.63
13	B₁	1011	1011	4.29
14	B₁	776	776	5.55
15	B₁	264	264	33.35
16	B₂	3368	3368	0.03
17	B₂	1759	1759	1.13
18	B₂	1318	1318	2.69
19	B₂	1225	1225	11.52
20	B₂	1057	1057	5.06
21	B₂	927	927	69.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.257
N2	0.000	1.000	0.285
N3	0.000	-1.000	0.285
C4	0.000	0.742	-0.981
C5	0.000	-0.742	-0.981
H6	-0.922	0.000	1.889
H7	0.922	0.000	1.889
H8	0.000	1.519	-1.769
H9	0.000	-1.519	-1.769

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3944	1.3944	2.3577	2.3577	1.1176	1.1176	3.3854	3.3854
N2	1.3944		1.9992	1.2919	2.1528	2.1028	2.1028	2.1181	3.2494
N3	1.3944	1.9992		2.1528	1.2919	2.1028	2.1028	3.2494	2.1181
C4	2.3577	1.2919	2.1528		1.4834	3.1042	3.1042	1.1064	2.3937
C5	2.3577	2.1528	1.2919	1.4834		3.1042	3.1042	2.3937	1.1064
H6	1.1176	2.1028	2.1028	3.1042	3.1042		1.8437	4.0662	4.0662
H7	1.1176	2.1028	2.1028	3.1042	3.1042	1.8437		4.0662	4.0662
H8	3.3854	2.1181	3.2494	1.1064	2.3937	4.0662	4.0662		3.0373
H9	3.3854	3.2494	2.1181	2.3937	1.1064	4.0662	4.0662	3.0373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	122.686	C1	N3	C5	122.686
N2	C1	N3	91.596	N2	C1	H6	113.214
N2	C1	H7	113.214	N2	C4	C5	101.516
N2	C4	H8	123.876	N3	C1	H6	113.214
N3	C1	H7	113.214	N3	C5	C4	101.516
N3	C5	H9	123.876	C4	C5	H9	134.609
C5	C4	H8	134.609	H6	C1	H7	111.145

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

using model chemistry: B97D3/STO-3G

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	-0.002
2	N	-0.245
3	N	-0.245
4	C	0.008
5	C	0.008
6	H	0.140
7	H	0.140
8	H	0.099
9	H	0.099

<r²>	78.981
(<r²>)^1/2	8.887

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

using model chemistry: B97D3/STO-3G

States and conformations

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