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	hartrees
Energy at 0K	-226.095947
Energy at 298.15K	-226.101878
HF Energy	-226.095947
Nuclear repulsion energy	165.826208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3109	22.55
2	A₁	2964	2953	0.11
3	A₁	1634	1627	19.23
4	A₁	1364	1359	11.70
5	A₁	1342	1337	12.57
6	A₁	1216	1211	8.46
7	A₁	997	993	4.05
8	A₁	884	881	12.03
9	A₂	1104	1100	0.00
10	A₂	886	883	0.00
11	A₂	531	529	0.00
12	B₁	2988	2976	0.00
13	B₁	975	971	17.96
14	B₁	800	797	6.16
15	B₁	363	362	36.97
16	B₂	3107	3095	12.69
17	B₂	1691	1684	1.52
18	B₂	1318	1312	36.00
19	B₂	1197	1193	2.10
20	B₂	1047	1043	28.67
21	B₂	914	911	78.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.210
N2	0.000	0.997	0.283
N3	0.000	-0.997	0.283
C4	0.000	0.733	-0.954
C5	0.000	-0.733	-0.954
H6	-0.896	0.000	1.852
H7	0.896	0.000	1.852
H8	0.000	1.489	-1.738
H9	0.000	-1.489	-1.738

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3614	1.3614	2.2842	2.2842	1.1023	1.1023	3.3025	3.3025
N2	1.3614		1.9946	1.2646	2.1268	2.0635	2.0635	2.0801	3.2041
N3	1.3614	1.9946		2.1268	1.2646	2.0635	2.0635	3.2041	2.0801
C4	2.2842	1.2646	2.1268		1.4661	3.0348	3.0348	1.0894	2.3563
C5	2.2842	2.1268	1.2646	1.4661		3.0348	3.0348	2.3563	1.0894
H6	1.1023	2.0635	2.0635	3.0348	3.0348		1.7922	3.9883	3.9883
H7	1.1023	2.0635	2.0635	3.0348	3.0348	1.7922		3.9883	3.9883
H8	3.3025	2.0801	3.2041	1.0894	2.3563	3.9883	3.9883		2.9776
H9	3.3025	3.2041	2.0801	2.3563	1.0894	3.9883	3.9883	2.9776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.834	C1	N3	C5	120.834
N2	C1	N3	94.207	N2	C1	H6	113.355
N2	C1	H7	113.355	N2	C4	C5	102.062
N2	C4	H8	124.007	N3	C1	H6	113.355
N3	C1	H7	113.355	N3	C5	C4	102.062
N3	C5	H9	124.007	C4	C5	H9	133.931
C5	C4	H8	133.931	H6	C1	H7	108.762

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

using model chemistry: BLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.021
2	N	-0.246
3	N	-0.246
4	C	-0.019
5	C	-0.019
6	H	0.152
7	H	0.152
8	H	0.103
9	H	0.103

<r²>	77.957
(<r²>)^1/2	8.829

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

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

States and conformations

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