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	hartrees
Energy at 0K	-225.899649
Energy at 298.15K	-225.905579
HF Energy	-225.899649
Nuclear repulsion energy	166.200427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3109	19.04
2	A₁	2982	2955	0.17
3	A₁	1657	1642	16.33
4	A₁	1365	1352	1.10
5	A₁	1327	1315	31.40
6	A₁	1228	1217	9.18
7	A₁	1010	1001	2.35
8	A₁	893	885	13.57
9	A₂	1095	1085	0.00
10	A₂	886	878	0.00
11	A₂	532	527	0.00
12	B₁	3014	2986	0.62
13	B₁	960	952	19.07
14	B₁	796	789	5.80
15	B₁	364	361	38.52
16	B₂	3122	3094	9.95
17	B₂	1718	1702	1.41
18	B₂	1330	1318	37.35
19	B₂	1184	1173	1.25
20	B₂	1051	1041	24.84
21	B₂	907	899	81.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.203
N2	0.000	0.997	0.284
N3	0.000	-0.997	0.284
C4	0.000	0.729	-0.951
C5	0.000	-0.729	-0.951
H6	-0.897	0.000	1.847
H7	0.897	0.000	1.847
H8	0.000	1.488	-1.735
H9	0.000	-1.488	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3563	1.3563	2.2745	2.2745	1.1036	1.1036	3.2940	3.2940
N2	1.3563		1.9936	1.2633	2.1222	2.0593	2.0593	2.0779	3.2017
N3	1.3563	1.9936		2.1222	1.2633	2.0593	2.0593	3.2017	2.0779
C4	2.2745	1.2633	2.1222		1.4587	3.0271	3.0271	1.0913	2.3520
C5	2.2745	2.1222	1.2633	1.4587		3.0271	3.0271	2.3520	1.0913
H6	1.1036	2.0593	2.0593	3.0271	3.0271		1.7933	3.9811	3.9811
H7	1.1036	2.0593	2.0593	3.0271	3.0271	1.7933		3.9811	3.9811
H8	3.2940	2.0779	3.2017	1.0913	2.3520	3.9811	3.9811		2.9761
H9	3.2940	3.2017	2.0779	2.3520	1.0913	3.9811	3.9811	2.9761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.477	C1	N3	C5	120.477
N2	C1	N3	94.603	N2	C1	H6	113.286
N2	C1	H7	113.286	N2	C4	C5	102.222
N2	C4	H8	123.731	N3	C1	H6	113.286
N3	C1	H7	113.286	N3	C5	C4	102.222
N3	C5	H9	123.731	C4	C5	H9	134.047
C5	C4	H8	134.047	H6	C1	H7	108.683

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

using model chemistry: PBEPBE/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	0.004
2	N	-0.267
3	N	-0.267
4	C	-0.020
5	C	-0.020
6	H	0.172
7	H	0.172
8	H	0.114
9	H	0.114

<r²>	77.538
(<r²>)^1/2	8.806

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

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

States and conformations

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