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	hartrees
Energy at 0K	-44.784548
Energy at 298.15K	-44.790364
Nuclear repulsion energy	104.482798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3184	3075	0.00
2	A_g	1621	1565	0.00
3	A_g	1242	1199	0.00
4	A_g	1026	991	0.00
5	A_g	597	577	0.00
6	A_u	982	949	0.00
7	A_u	350	338	0.00
8	B_1g	948	915	0.00
9	B_1u	3156	3048	5.64
10	B_1u	1491	1440	0.37
11	B_1u	1153	1114	12.27
12	B_1u	1014	979	25.52
13	B_2g	968	935	0.00
14	B_2g	757	731	0.00
15	B_2u	3175	3066	87.51
16	B_2u	1430	1381	41.53
17	B_2u	1241	1198	5.27
18	B_2u	1078	1041	5.22
19	B_3g	3149	3041	0.00
20	B_3g	1559	1506	0.00
21	B_3g	1349	1303	0.00
22	B_3g	692	668	0.00
23	B_3u	806	778	54.63
24	B_3u	423	408	19.24

Atom	y (Å)	z (Å)
N1	0.000	1.434
N2	0.000	-1.434
C3	1.140	0.712
C4	-1.140	0.712
C5	-1.140	-0.712
C6	1.140	-0.712
H7	2.084	1.269
H8	-2.084	1.269
H9	-2.084	-1.269
H10	2.084	-1.269

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8683	1.3493	1.3493	2.4301	2.4301	2.0908	2.0908	3.4135	3.4135
N2	2.8683		2.4301	2.4301	1.3493	1.3493	3.4135	3.4135	2.0908	2.0908
C3	1.3493	2.4301		2.2795	2.6878	1.4241	1.0966	3.2718	3.7841	2.1948
C4	1.3493	2.4301	2.2795		1.4241	2.6878	3.2718	1.0966	2.1948	3.7841
C5	2.4301	1.3493	2.6878	1.4241		2.2795	3.7841	2.1948	1.0966	3.2718
C6	2.4301	1.3493	1.4241	2.6878	2.2795		2.1948	3.7841	3.2718	1.0966
H7	2.0908	3.4135	1.0966	3.2718	3.7841	2.1948		4.1686	4.8805	2.5382
H8	2.0908	3.4135	3.2718	1.0966	2.1948	3.7841	4.1686		2.5382	4.8805
H9	3.4135	2.0908	3.7841	2.1948	1.0966	3.2718	4.8805	2.5382		4.1686
H10	3.4135	2.0908	2.1948	3.7841	3.2718	1.0966	2.5382	4.8805	4.1686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.357	N1	C3	H7	117.113
N1	C4	C5	122.357	N1	C4	H8	117.113
N2	C5	C4	122.357	N2	C5	H9	117.113
N2	C6	C3	122.357	N2	C6	H10	117.113
C3	N1	C4	115.285	C3	C6	H10	120.529
C4	C5	H9	120.529	C5	N2	C6	115.285
C5	C4	H8	120.529	C6	C3	H7	120.529

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	0.291
2	N	0.291
3	C	-0.411
4	C	-0.411
5	C	-0.411
6	C	-0.411
7	H	0.265
8	H	0.265
9	H	0.265
10	H	0.265

<r²>	94.665
(<r²>)^1/2	9.730

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)