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	hartrees
Energy at 0K	-226.144397
Energy at 298.15K	-226.150444
HF Energy	-226.144397
Nuclear repulsion energy	167.437953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3236	14.25
2	A₁	3071	3071	0.30
3	A₁	1721	1721	20.90
4	A₁	1418	1418	0.07
5	A₁	1385	1385	35.15
6	A₁	1262	1262	4.59
7	A₁	1046	1046	1.01
8	A₁	943	943	10.58
9	A₂	1149	1149	0.00
10	A₂	938	938	0.00
11	A₂	553	553	0.00
12	B₁	3107	3107	1.73
13	B₁	1006	1006	22.15
14	B₁	836	836	4.76
15	B₁	376	376	37.71
16	B₂	3221	3221	4.08
17	B₂	1795	1795	0.41
18	B₂	1399	1399	34.98
19	B₂	1248	1248	1.34
20	B₂	1088	1088	35.37
21	B₂	938	938	69.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.193
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.723	-0.940
C5	0.000	-0.723	-0.940
H6	-0.889	0.000	1.828
H7	0.889	0.000	1.828
H8	0.000	1.465	-1.726
H9	0.000	-1.465	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3518	1.3518	2.2523	2.2523	1.0926	1.0926	3.2659	3.2659
N2	1.3518		1.9925	1.2494	2.1081	2.0447	2.0447	2.0594	3.1746
N3	1.3518	1.9925		2.1081	1.2494	2.0447	2.0447	3.1746	2.0594
C4	2.2523	1.2494	2.1081		1.4470	2.9956	2.9956	1.0804	2.3251
C5	2.2523	2.1081	1.2494	1.4470		2.9956	2.9956	2.3251	1.0804
H6	1.0926	2.0447	2.0447	2.9956	2.9956		1.7789	3.9453	3.9453
H7	1.0926	2.0447	2.0447	2.9956	2.9956	1.7789		3.9453	3.9453
H8	3.2659	2.0594	3.1746	1.0804	2.3251	3.9453	3.9453		2.9292
H9	3.2659	3.1746	2.0594	2.3251	1.0804	3.9453	3.9453	2.9292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.914	C1	N3	C5	119.914
N2	C1	N3	94.952	N2	C1	H6	113.113
N2	C1	H7	113.113	N2	C4	C5	102.611
N2	C4	H8	124.080	N3	C1	H6	113.113
N3	C1	H7	113.113	N3	C5	C4	102.611
N3	C5	H9	124.080	C4	C5	H9	133.310
C5	C4	H8	133.310	H6	C1	H7	108.988

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	0.789
2	N	-1.032
3	N	-1.032
4	C	0.358
5	C	0.358
6	H	0.129
7	H	0.129
8	H	0.151
9	H	0.151

<r²>	76.796
(<r²>)^1/2	8.763

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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