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	hartrees
Energy at 0K	-226.109424
Energy at 298.15K	-226.115479
HF Energy	-226.109424
Nuclear repulsion energy	167.180016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3071	6.79
2	A₁	3095	2956	0.81
3	A₁	1745	1667	22.47
4	A₁	1423	1359	1.06
5	A₁	1394	1331	25.66
6	A₁	1256	1200	4.82
7	A₁	1038	992	2.06
8	A₁	941	899	11.77
9	A₂	1161	1108	0.00
10	A₂	933	891	0.00
11	A₂	554	529	0.00
12	B₁	3134	2994	1.55
13	B₁	1010	964	22.35
14	B₁	828	791	5.62
15	B₁	381	364	37.43
16	B₂	3201	3058	2.54
17	B₂	1816	1734	0.25
18	B₂	1401	1338	35.84
19	B₂	1250	1194	2.10
20	B₂	1089	1040	35.42
21	B₂	938	895	72.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.198
N2	0.000	0.997	0.278
N3	0.000	-0.997	0.278
C4	0.000	0.728	-0.940
C5	0.000	-0.728	-0.940
H6	-0.892	0.000	1.826
H7	0.892	0.000	1.826
H8	0.000	1.469	-1.726
H9	0.000	-1.469	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3567	1.3567	2.2591	2.2591	1.0912	1.0912	3.2726	3.2726
N2	1.3567		1.9936	1.2476	2.1117	2.0462	2.0462	2.0589	3.1776
N3	1.3567	1.9936		2.1117	1.2476	2.0462	2.0462	3.1776	2.0589
C4	2.2591	1.2476	2.1117		1.4560	2.9967	2.9967	1.0801	2.3334
C5	2.2591	2.1117	1.2476	1.4560		2.9967	2.9967	2.3334	1.0801
H6	1.0912	2.0462	2.0462	2.9967	2.9967		1.7849	3.9463	3.9463
H7	1.0912	2.0462	2.0462	2.9967	2.9967	1.7849		3.9463	3.9463
H8	3.2726	2.0589	3.1776	1.0801	2.3334	3.9463	3.9463		2.9383
H9	3.2726	3.1776	2.0589	2.3334	1.0801	3.9463	3.9463	2.9383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.272	C1	N3	C5	120.272
N2	C1	N3	94.572	N2	C1	H6	112.975
N2	C1	H7	112.975	N2	C4	C5	102.443
N2	C4	H8	124.229	N3	C1	H6	112.975
N3	C1	H7	112.975	N3	C5	C4	102.443
N3	C5	H9	124.229	C4	C5	H9	133.329
C5	C4	H8	133.329	H6	C1	H7	109.741

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

using model chemistry: M06-2X/cc-pVTZ

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	-0.076
2	N	-0.158
3	N	-0.158
4	C	-0.097
5	C	-0.097
6	H	0.152
7	H	0.152
8	H	0.141
9	H	0.141

<r²>	76.877
(<r²>)^1/2	8.768

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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