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	hartrees
Energy at 0K	-226.088141
Energy at 298.15K	-226.094169
HF Energy	-226.088141
Nuclear repulsion energy	167.060397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3101	15.90
2	A₁	3060	2947	0.07
3	A₁	1716	1653	18.12
4	A₁	1410	1358	0.77
5	A₁	1378	1327	31.07
6	A₁	1259	1212	7.42
7	A₁	1039	1001	1.87
8	A₁	933	899	13.38
9	A₂	1139	1097	0.00
10	A₂	927	893	0.00
11	A₂	550	530	0.00
12	B₁	3096	2982	0.28
13	B₁	1000	963	21.41
14	B₁	830	799	5.33
15	B₁	374	360	39.69
16	B₂	3204	3086	7.37
17	B₂	1785	1720	0.68
18	B₂	1388	1336	37.64
19	B₂	1232	1187	0.93
20	B₂	1082	1042	31.83
21	B₂	935	901	77.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.197
N2	0.000	0.996	0.281
N3	0.000	-0.996	0.281
C4	0.000	0.726	-0.943
C5	0.000	-0.726	-0.943
H6	-0.892	0.000	1.832
H7	0.892	0.000	1.832
H8	0.000	1.472	-1.728
H9	0.000	-1.472	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3535	1.3535	2.2592	2.2592	1.0953	1.0953	3.2745	3.2745
N2	1.3535		1.9929	1.2530	2.1127	2.0486	2.0486	2.0644	3.1828
N3	1.3535	1.9929		2.1127	1.2530	2.0486	2.0486	3.1828	2.0644
C4	2.2592	1.2530	2.1127		1.4518	3.0041	3.0041	1.0835	2.3344
C5	2.2592	2.1127	1.2530	1.4518		3.0041	3.0041	2.3344	1.0835
H6	1.0953	2.0486	2.0486	3.0041	3.0041		1.7836	3.9550	3.9550
H7	1.0953	2.0486	2.0486	3.0041	3.0041	1.7836		3.9550	3.9550
H8	3.2745	2.0644	3.1828	1.0835	2.3344	3.9550	3.9550		2.9448
H9	3.2745	3.1828	2.0644	2.3344	1.0835	3.9550	3.9550	2.9448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.121	C1	N3	C5	120.121
N2	C1	N3	94.820	N2	C1	H6	113.136
N2	C1	H7	113.136	N2	C4	C5	102.469
N2	C4	H8	123.986	N3	C1	H6	113.136
N3	C1	H7	113.136	N3	C5	C4	102.469
N3	C5	H9	123.986	C4	C5	H9	133.545
C5	C4	H8	133.545	H6	C1	H7	109.016

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

using model chemistry: B3PW91/6-311G**

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	0.033
2	N	-0.303
3	N	-0.303
4	C	-0.009
5	C	-0.009
6	H	0.173
7	H	0.173
8	H	0.122
9	H	0.122

<r²>	76.783
(<r²>)^1/2	8.763

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

using model chemistry: B3PW91/6-311G**

States and conformations

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