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	hartrees
Energy at 0K	-225.877935
Energy at 298.15K	-225.883845
HF Energy	-225.877935
Nuclear repulsion energy	165.712990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3132	17.12
2	A₁	2987	2969	0.68
3	A₁	1649	1639	18.09
4	A₁	1366	1357	0.05
5	A₁	1310	1302	38.29
6	A₁	1233	1225	5.70
7	A₁	1010	1004	0.49
8	A₁	895	890	11.14
9	A₂	1085	1078	0.00
10	A₂	871	865	0.00
11	A₂	525	522	0.00
12	B₁	3027	3008	2.45
13	B₁	951	945	20.71
14	B₁	790	785	5.71
15	B₁	357	355	37.36
16	B₂	3136	3117	5.70
17	B₂	1713	1703	1.32
18	B₂	1333	1325	38.74
19	B₂	1177	1170	1.51
20	B₂	1047	1040	26.49
21	B₂	896	891	73.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.208
N2	0.000	0.997	0.286
N3	0.000	-0.997	0.286
C4	0.000	0.730	-0.956
C5	0.000	-0.730	-0.956
H6	-0.902	0.000	1.853
H7	0.902	0.000	1.853
H8	0.000	1.493	-1.743
H9	0.000	-1.493	-1.743

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3584	1.3584	2.2837	2.2837	1.1085	1.1085	3.3076	3.3076
N2	1.3584		1.9940	1.2699	2.1266	2.0649	2.0649	2.0885	3.2120
N3	1.3584	1.9940		2.1266	1.2699	2.0649	2.0649	3.2120	2.0885
C4	2.2837	1.2699	2.1266		1.4593	3.0390	3.0390	1.0968	2.3582
C5	2.2837	2.1266	1.2699	1.4593		3.0390	3.0390	2.3582	1.0968
H6	1.1085	2.0649	2.0649	3.0390	3.0390		1.8031	3.9970	3.9970
H7	1.1085	2.0649	2.0649	3.0390	3.0390	1.8031		3.9970	3.9970
H8	3.3076	2.0885	3.2120	1.0968	2.3582	3.9970	3.9970		2.9865
H9	3.3076	3.2120	2.0885	2.3582	1.0968	3.9970	3.9970	2.9865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.625	C1	N3	C5	120.625
N2	C1	N3	94.441	N2	C1	H6	113.277
N2	C1	H7	113.277	N2	C4	C5	102.154
N2	C4	H8	123.721	N3	C1	H6	113.277
N3	C1	H7	113.277	N3	C5	C4	102.154
N3	C5	H9	123.721	C4	C5	H9	134.125
C5	C4	H8	134.125	H6	C1	H7	108.839

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

using model chemistry: PBEPBEultrafine/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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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	0.962
2	N	-0.309
3	N	-0.309
4	C	0.448
5	C	0.448
6	H	-0.300
7	H	-0.300
8	H	-0.319
9	H	-0.319

<r²>	78.370
(<r²>)^1/2	8.853

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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