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	hartrees
Energy at 0K	-264.259928
Energy at 298.15K	-264.265808
Nuclear repulsion energy	205.982071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	3118	0.00
2	A_g	1579	1518	0.00
3	A_g	1259	1210	0.00
4	A_g	1011	972	0.00
5	A_g	606	582	0.00
6	A_u	1002	963	0.00
7	A_u	346	332	0.00
8	B_1g	951	914	0.00
9	B_1u	3215	3090	1.89
10	B_1u	1491	1433	9.88
11	B_1u	1152	1108	4.84
12	B_1u	1007	968	23.78
13	B_2g	997	958	0.00
14	B_2g	783	753	0.00
15	B_2u	3236	3111	66.85
16	B_2u	1435	1380	39.27
17	B_2u	1231	1183	3.69
18	B_2u	1085	1043	5.02
19	B_3g	3213	3089	0.00
20	B_3g	1559	1498	0.00
21	B_3g	1388	1334	0.00
22	B_3g	715	687	0.00
23	B_3u	816	785	58.51
24	B_3u	447	430	26.40

Atom	y (Å)	z (Å)
N1	0.000	1.418
N2	0.000	-1.418
C3	1.156	0.705
C4	-1.156	0.705
C5	-1.156	-0.705
C6	1.156	-0.705
H7	2.083	1.271
H8	-2.083	1.271
H9	-2.083	-1.271
H10	2.083	-1.271

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8363	1.3583	1.3583	2.4178	2.4178	2.0878	2.0878	3.4017	3.4017
N2	2.8363		2.4178	2.4178	1.3583	1.3583	3.4017	3.4017	2.0878	2.0878
C3	1.3583	2.4178		2.3124	2.7087	1.4106	1.0858	3.2880	3.7944	2.1831
C4	1.3583	2.4178	2.3124		1.4106	2.7087	3.2880	1.0858	2.1831	3.7944
C5	2.4178	1.3583	2.7087	1.4106		2.3124	3.7944	2.1831	1.0858	3.2880
C6	2.4178	1.3583	1.4106	2.7087	2.3124		2.1831	3.7944	3.2880	1.0858
H7	2.0878	3.4017	1.0858	3.2880	3.7944	2.1831		4.1653	4.8802	2.5429
H8	2.0878	3.4017	3.2880	1.0858	2.1831	3.7944	4.1653		2.5429	4.8802
H9	3.4017	2.0878	3.7944	2.1831	1.0858	3.2880	4.8802	2.5429		4.1653
H10	3.4017	2.0878	2.1831	3.7944	3.2880	1.0858	2.5429	4.8802	4.1653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.656	N1	C3	H7	116.915
N1	C4	C5	121.656	N1	C4	H8	116.915
N2	C5	C4	121.656	N2	C5	H9	116.915
N2	C6	C3	121.656	N2	C6	H10	116.915
C3	N1	C4	116.689	C3	C6	H10	121.429
C4	C5	H9	121.429	C5	N2	C6	116.689
C5	C4	H8	121.429	C6	C3	H7	121.429

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3LYP/SDD

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	-0.003
2	N	-0.003
3	C	-0.240
4	C	-0.240
5	C	-0.240
6	C	-0.240
7	H	0.241
8	H	0.241
9	H	0.241
10	H	0.241

<r²>	117.904
(<r²>)^1/2	10.858

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)