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	hartrees
Energy at 0K	-44.696969
Energy at 298.15K	-44.702798
Nuclear repulsion energy	103.552222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3226	3124	0.00
2	A_g	1573	1523	0.00
3	A_g	1245	1205	0.00
4	A_g	996	965	0.00
5	A_g	600	581	0.00
6	A_u	987	956	0.00
7	A_u	347	336	0.00
8	B_1g	956	926	0.00
9	B_1u	3194	3093	4.34
10	B_1u	1463	1417	9.25
11	B_1u	1133	1097	6.05
12	B_1u	997	966	20.06
13	B_2g	977	946	0.00
14	B_2g	763	738	0.00
15	B_2u	3215	3114	85.31
16	B_2u	1418	1373	46.03
17	B_2u	1212	1174	6.05
18	B_2u	1072	1038	3.21
19	B_3g	3186	3086	0.00
20	B_3g	1518	1470	0.00
21	B_3g	1357	1314	0.00
22	B_3g	694	672	0.00
23	B_3u	816	790	64.44
24	B_3u	432	418	25.52

Atom	y (Å)	z (Å)
N1	0.000	1.440
N2	0.000	-1.440
C3	1.160	0.715
C4	-1.160	0.715
C5	-1.160	-0.715
C6	1.160	-0.715
H7	2.096	1.279
H8	-2.096	1.279
H9	-2.096	-1.279
H10	2.096	-1.279

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8807	1.3684	1.3684	2.4477	2.4477	2.1020	2.1020	3.4332	3.4332
N2	2.8807		2.4477	2.4477	1.3684	1.3684	3.4332	3.4332	2.1020	2.1020
C3	1.3684	2.4477		2.3206	2.7257	1.4298	1.0924	3.3045	3.8180	2.2024
C4	1.3684	2.4477	2.3206		1.4298	2.7257	3.3045	1.0924	2.2024	3.8180
C5	2.4477	1.3684	2.7257	1.4298		2.3206	3.8180	2.2024	1.0924	3.3045
C6	2.4477	1.3684	1.4298	2.7257	2.3206		2.2024	3.8180	3.3045	1.0924
H7	2.1020	3.4332	1.0924	3.3045	3.8180	2.2024		4.1915	4.9104	2.5580
H8	2.1020	3.4332	3.3045	1.0924	2.2024	3.8180	4.1915		2.5580	4.9104
H9	3.4332	2.1020	3.8180	2.2024	1.0924	3.3045	4.9104	2.5580		4.1915
H10	3.4332	2.1020	2.2024	3.8180	3.3045	1.0924	2.5580	4.9104	4.1915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.015	N1	C3	H7	116.895
N1	C4	C5	122.015	N1	C4	H8	116.895
N2	C5	C4	122.015	N2	C5	H9	116.895
N2	C6	C3	122.015	N2	C6	H10	116.895
C3	N1	C4	115.970	C3	C6	H10	121.090
C4	C5	H9	121.090	C5	N2	C6	115.970
C5	C4	H8	121.090	C6	C3	H7	121.090

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3LYP/CEP-31G

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	N	0.254
2	N	0.254
3	C	-0.387
4	C	-0.387
5	C	-0.387
6	C	-0.387
7	H	0.260
8	H	0.260
9	H	0.260
10	H	0.260

<r²>	96.513
(<r²>)^1/2	9.824

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)