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	hartrees
Energy at 0K	-226.075476
Energy at 298.15K	-226.081509
HF Energy	-226.075476
Nuclear repulsion energy	167.436263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3109	21.57
2	A₁	3092	2964	0.05
3	A₁	1739	1667	19.42
4	A₁	1429	1370	1.10
5	A₁	1399	1341	28.84
6	A₁	1270	1217	6.45
7	A₁	1047	1004	1.57
8	A₁	939	900	13.46
9	A₂	1158	1110	0.00
10	A₂	927	888	0.00
11	A₂	552	529	0.00
12	B₁	3131	3001	0.00
13	B₁	1013	971	20.58
14	B₁	832	798	6.04
15	B₁	375	359	38.58
16	B₂	3228	3094	10.35
17	B₂	1810	1735	0.63
18	B₂	1408	1349	39.72
19	B₂	1246	1195	1.05
20	B₂	1093	1047	31.58
21	B₂	933	894	75.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.193
N2	0.000	0.996	0.279
N3	0.000	-0.996	0.279
C4	0.000	0.724	-0.940
C5	0.000	-0.724	-0.940
H6	-0.890	0.000	1.826
H7	0.890	0.000	1.826
H8	0.000	1.470	-1.723
H9	0.000	-1.470	-1.723

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3517	1.3517	2.2522	2.2522	1.0921	1.0921	3.2652	3.2652
N2	1.3517		1.9925	1.2490	2.1085	2.0437	2.0437	2.0572	3.1767
N3	1.3517	1.9925		2.1085	1.2490	2.0437	2.0437	3.1767	2.0572
C4	2.2522	1.2490	2.1085		1.4483	2.9942	2.9942	1.0815	2.3299
C5	2.2522	2.1085	1.2490	1.4483		2.9942	2.9942	2.3299	1.0815
H6	1.0921	2.0437	2.0437	2.9942	2.9942		1.7797	3.9428	3.9428
H7	1.0921	2.0437	2.0437	2.9942	2.9942	1.7797		3.9428	3.9428
H8	3.2652	2.0572	3.1767	1.0815	2.3299	3.9428	3.9428		2.9406
H9	3.2652	3.1767	2.0572	2.3299	1.0815	3.9428	3.9428	2.9406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.937	C1	N3	C5	119.937
N2	C1	N3	94.960	N2	C1	H6	113.068
N2	C1	H7	113.068	N2	C4	C5	102.583
N2	C4	H8	123.792	N3	C1	H6	113.068
N3	C1	H7	113.068	N3	C5	C4	102.583
N3	C5	H9	123.792	C4	C5	H9	133.624
C5	C4	H8	133.624	H6	C1	H7	109.134

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

using model chemistry: B1B95/6-311G*

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	-0.226
2	N	-0.268
3	N	-0.268
4	C	-0.109
5	C	-0.109
6	H	0.268
7	H	0.268
8	H	0.222
9	H	0.222

<r²>	76.503
(<r²>)^1/2	8.747

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

using model chemistry: B1B95/6-311G*

States and conformations

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