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	hartrees
Energy at 0K	-226.170252
Energy at 298.15K	-226.176275
HF Energy	-226.170252
Nuclear repulsion energy	166.846013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3102	23.06
2	A₁	3057	2954	0.46
3	A₁	1705	1648	21.27
4	A₁	1421	1373	8.94
5	A₁	1395	1348	16.53
6	A₁	1254	1212	6.66
7	A₁	1032	997	3.04
8	A₁	931	900	12.70
9	A₂	1155	1116	0.00
10	A₂	919	888	0.00
11	A₂	551	533	0.00
12	B₁	3088	2984	0.13
13	B₁	1017	983	19.32
14	B₁	828	800	6.96
15	B₁	375	363	37.79
16	B₂	3195	3088	11.48
17	B₂	1772	1712	0.71
18	B₂	1387	1340	38.34
19	B₂	1246	1204	1.67
20	B₂	1083	1047	33.71
21	B₂	941	910	75.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.200
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.728	-0.944
C5	0.000	-0.728	-0.944
H6	-0.891	0.000	1.836
H7	0.891	0.000	1.836
H8	0.000	1.476	-1.729
H9	0.000	-1.476	-1.729

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3563	1.3563	2.2643	2.2643	1.0950	1.0950	3.2792	3.2792
N2	1.3563		1.9936	1.2535	2.1152	2.0513	2.0513	2.0649	3.1856
N3	1.3563	1.9936		2.1152	1.2535	2.0513	2.0513	3.1856	2.0649
C4	2.2643	1.2535	2.1152		1.4561	3.0088	3.0088	1.0836	2.3392
C5	2.2643	2.1152	1.2535	1.4561		3.0088	3.0088	2.3392	1.0836
H6	1.0950	2.0513	2.0513	3.0088	3.0088		1.7829	3.9593	3.9593
H7	1.0950	2.0513	2.0513	3.0088	3.0088	1.7829		3.9593	3.9593
H8	3.2792	2.0649	3.1856	1.0836	2.3392	3.9593	3.9593		2.9516
H9	3.2792	3.1856	2.0649	2.3392	1.0836	3.9593	3.9593	2.9516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.319	C1	N3	C5	120.319
N2	C1	N3	94.603	N2	C1	H6	113.190
N2	C1	H7	113.190	N2	C4	C5	102.379
N2	C4	H8	123.985	N3	C1	H6	113.190
N3	C1	H7	113.190	N3	C5	C4	102.379
N3	C5	H9	123.985	C4	C5	H9	133.636
C5	C4	H8	133.636	H6	C1	H7	109.004

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

using model chemistry: B3LYPultrafine/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	-0.222
2	N	-0.244
3	N	-0.244
4	C	-0.112
5	C	-0.112
6	H	0.255
7	H	0.255
8	H	0.212
9	H	0.212

<r²>	77.111
(<r²>)^1/2	8.781

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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