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	hartrees
Energy at 0K	-226.119147
Energy at 298.15K	-226.125193
HF Energy	-226.119147
Nuclear repulsion energy	167.262046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3100	15.31
2	A₁	3080	2947	0.08
3	A₁	1732	1657	18.26
4	A₁	1421	1359	0.42
5	A₁	1387	1327	31.58
6	A₁	1267	1212	6.96
7	A₁	1047	1002	1.68
8	A₁	941	901	13.52
9	A₂	1147	1097	0.00
10	A₂	936	896	0.00
11	A₂	554	530	0.00
12	B₁	3118	2983	0.27
13	B₁	1007	964	22.09
14	B₁	836	800	4.95
15	B₁	375	359	39.63
16	B₂	3224	3085	6.92
17	B₂	1803	1725	0.59
18	B₂	1401	1340	38.45
19	B₂	1240	1187	0.80
20	B₂	1089	1042	32.09
21	B₂	940	899	77.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.195
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.725	-0.941
C5	0.000	-0.725	-0.941
H6	-0.891	0.000	1.829
H7	0.891	0.000	1.829
H8	0.000	1.470	-1.726
H9	0.000	-1.470	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3526	1.3526	2.2555	2.2555	1.0936	1.0936	3.2697	3.2697
N2	1.3526		1.9927	1.2509	2.1105	2.0459	2.0459	2.0612	3.1789
N3	1.3526	1.9927		2.1105	1.2509	2.0459	2.0459	3.1789	2.0612
C4	2.2555	1.2509	2.1105		1.4500	2.9987	2.9987	1.0820	2.3308
C5	2.2555	2.1105	1.2509	1.4500		2.9987	2.9987	2.3308	1.0820
H6	1.0936	2.0459	2.0459	2.9987	2.9987		1.7820	3.9486	3.9486
H7	1.0936	2.0459	2.0459	2.9987	2.9987	1.7820		3.9486	3.9486
H8	3.2697	2.0612	3.1789	1.0820	2.3308	3.9486	3.9486		2.9392
H9	3.2697	3.1789	2.0612	2.3308	1.0820	3.9486	3.9486	2.9392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.024	C1	N3	C5	120.024
N2	C1	N3	94.894	N2	C1	H6	113.088
N2	C1	H7	113.088	N2	C4	C5	102.529
N2	C4	H8	123.983	N3	C1	H6	113.088
N3	C1	H7	113.088	N3	C5	C4	102.529
N3	C5	H9	123.983	C4	C5	H9	133.488
C5	C4	H8	133.488	H6	C1	H7	109.120

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

using model chemistry: mPW1PW91/6-311G**

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	0.035
2	N	-0.308
3	N	-0.308
4	C	-0.005
5	C	-0.005
6	H	0.174
7	H	0.174
8	H	0.121
9	H	0.121

<r²>	76.627
(<r²>)^1/2	8.754

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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