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	hartrees
Energy at 0K	-226.112972
Energy at 298.15K	-226.119002
HF Energy	-226.112972
Nuclear repulsion energy	167.245883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3079	14.98
2	A₁	3052	2922	0.28
3	A₁	1705	1633	20.85
4	A₁	1408	1348	0.00
5	A₁	1377	1318	34.88
6	A₁	1254	1201	4.91
7	A₁	1038	994	1.11
8	A₁	936	896	10.43
9	A₂	1142	1093	0.00
10	A₂	930	890	0.00
11	A₂	549	526	0.00
12	B₁	3086	2954	1.71
13	B₁	999	957	21.49
14	B₁	830	794	4.98
15	B₁	375	359	37.78
16	B₂	3202	3065	4.44
17	B₂	1778	1702	0.53
18	B₂	1387	1328	34.46
19	B₂	1240	1187	1.49
20	B₂	1081	1035	34.99
21	B₂	933	893	69.87

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	0.724	-0.941
C5	0.000	-0.724	-0.941
H6	-0.890	0.000	1.831
H7	0.890	0.000	1.831
H8	0.000	1.467	-1.728
H9	0.000	-1.467	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3527	1.3527	2.2559	2.2559	1.0942	1.0942	3.2705	3.2705
N2	1.3527		1.9928	1.2514	2.1102	2.0473	2.0473	2.0624	3.1782
N3	1.3527	1.9928		2.1102	1.2514	2.0473	2.0473	3.1782	2.0624
C4	2.2559	1.2514	2.1102		1.4487	3.0008	3.0008	1.0818	2.3284
C5	2.2559	2.1102	1.2514	1.4487		3.0008	3.0008	2.3284	1.0818
H6	1.0942	2.0473	2.0473	3.0008	3.0008		1.7803	3.9513	3.9513
H7	1.0942	2.0473	2.0473	3.0008	3.0008	1.7803		3.9513	3.9513
H8	3.2705	2.0624	3.1782	1.0818	2.3284	3.9513	3.9513		2.9344
H9	3.2705	3.1782	2.0624	2.3284	1.0818	3.9513	3.9513	2.9344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.004	C1	N3	C5	120.004
N2	C1	N3	94.880	N2	C1	H6	113.160
N2	C1	H7	113.160	N2	C4	C5	102.556
N2	C4	H8	124.076	N3	C1	H6	113.160
N3	C1	H7	113.160	N3	C5	C4	102.556
N3	C5	H9	124.076	C4	C5	H9	133.368
C5	C4	H8	133.368	H6	C1	H7	108.887

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	0.740
2	N	-1.004
3	N	-1.004
4	C	0.329
5	C	0.329
6	H	0.139
7	H	0.139
8	H	0.167
9	H	0.167

<r²>	76.938
(<r²>)^1/2	8.771

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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