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	hartrees
Energy at 0K	-44.801593
Energy at 298.15K	-44.807442
Nuclear repulsion energy	105.060666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3166	3069	0.00
2	A_g	1598	1549	0.00
3	A_g	1243	1205	0.00
4	A_g	1017	986	0.00
5	A_g	599	581	0.00
6	A_u	981	951	0.00
7	A_u	350	339	0.00
8	B_1g	941	913	0.00
9	B_1u	3145	3049	8.79
10	B_1u	1503	1457	0.77
11	B_1u	1155	1120	6.97
12	B_1u	1017	986	32.77
13	B_2g	973	943	0.00
14	B_2g	766	743	0.00
15	B_2u	3160	3063	103.12
16	B_2u	1432	1389	33.15
17	B_2u	1202	1165	3.23
18	B_2u	1071	1038	12.42
19	B_3g	3144	3048	0.00
20	B_3g	1560	1513	0.00
21	B_3g	1369	1327	0.00
22	B_3g	707	686	0.00
23	B_3u	801	776	36.46
24	B_3u	431	417	20.01

Atom	y (Å)	z (Å)
N1	0.000	1.420
N2	0.000	-1.420
C3	1.139	0.704
C4	-1.139	0.704
C5	-1.139	-0.704
C6	1.139	-0.704
H7	2.076	1.263
H8	-2.076	1.263
H9	-2.076	-1.263
H10	2.076	-1.263

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8397	1.3454	1.3454	2.4100	2.4100	2.0820	2.0820	3.3920	3.3920
N2	2.8397		2.4100	2.4100	1.3454	1.3454	3.3920	3.3920	2.0820	2.0820
C3	1.3454	2.4100		2.2781	2.6781	1.4079	1.0909	3.2633	3.7688	2.1784
C4	1.3454	2.4100	2.2781		1.4079	2.6781	3.2633	1.0909	2.1784	3.7688
C5	2.4100	1.3454	2.6781	1.4079		2.2781	3.7688	2.1784	1.0909	3.2633
C6	2.4100	1.3454	1.4079	2.6781	2.2781		2.1784	3.7688	3.2633	1.0909
H7	2.0820	3.3920	1.0909	3.2633	3.7688	2.1784		4.1521	4.8597	2.5252
H8	2.0820	3.3920	3.2633	1.0909	2.1784	3.7688	4.1521		2.5252	4.8597
H9	3.3920	2.0820	3.7688	2.1784	1.0909	3.2633	4.8597	2.5252		4.1521
H10	3.3920	2.0820	2.1784	3.7688	3.2633	1.0909	2.5252	4.8597	4.1521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.150	N1	C3	H7	117.045
N1	C4	C5	122.150	N1	C4	H8	117.045
N2	C5	C4	122.150	N2	C5	H9	117.045
N2	C6	C3	122.150	N2	C6	H10	117.045
C3	N1	C4	115.701	C3	C6	H10	120.805
C4	C5	H9	120.805	C5	N2	C6	115.701
C5	C4	H8	120.805	C6	C3	H7	120.805

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3LYP/CEP-121G*

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	0.099
2	N	0.099
3	C	-0.236
4	C	-0.236
5	C	-0.236
6	C	-0.236
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186

<r²>	94.056
(<r²>)^1/2	9.698

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)