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	hartrees
Energy at 0K	-264.262776
Energy at 298.15K	-264.268663
Nuclear repulsion energy	209.661164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3061	0.00
2	A_g	1647	1579	0.00
3	A_g	1261	1209	0.00
4	A_g	1054	1010	0.00
5	A_g	599	575	0.00
6	A_u	999	958	0.00
7	A_u	344	329	0.00
8	B_1g	946	907	0.00
9	B_1u	3171	3040	8.49
10	B_1u	1528	1464	0.84
11	B_1u	1175	1127	8.75
12	B_1u	1034	991	35.32
13	B_2g	988	947	0.00
14	B_2g	781	748	0.00
15	B_2u	3187	3055	88.46
16	B_2u	1455	1394	35.65
17	B_2u	1253	1201	2.32
18	B_2u	1098	1053	9.00
19	B_3g	3170	3039	0.00
20	B_3g	1611	1544	0.00
21	B_3g	1377	1320	0.00
22	B_3g	719	689	0.00
23	B_3u	801	768	32.90
24	B_3u	428	411	20.95

Atom	y (Å)	z (Å)
N1	0.000	1.402
N2	0.000	-1.402
C3	1.125	0.695
C4	-1.125	0.695
C5	-1.125	-0.695
C6	1.125	-0.695
H7	2.057	1.253
H8	-2.057	1.253
H9	-2.057	-1.253
H10	2.057	-1.253

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8035	1.3291	1.3291	2.3795	2.3795	2.0619	2.0619	3.3584	3.3584
N2	2.8035		2.3795	2.3795	1.3291	1.3291	3.3584	3.3584	2.0619	2.0619
C3	1.3291	2.3795		2.2509	2.6452	1.3895	1.0858	3.2307	3.7310	2.1591
C4	1.3291	2.3795	2.2509		1.3895	2.6452	3.2307	1.0858	2.1591	3.7310
C5	2.3795	1.3291	2.6452	1.3895		2.2509	3.7310	2.1591	1.0858	3.2307
C6	2.3795	1.3291	1.3895	2.6452	2.2509		2.1591	3.7310	3.2307	1.0858
H7	2.0619	3.3584	1.0858	3.2307	3.7310	2.1591		4.1132	4.8167	2.5065
H8	2.0619	3.3584	3.2307	1.0858	2.1591	3.7310	4.1132		2.5065	4.8167
H9	3.3584	2.0619	3.7310	2.1591	1.0858	3.2307	4.8167	2.5065		4.1132
H10	3.3584	2.0619	2.1591	3.7310	3.2307	1.0858	2.5065	4.8167	4.1132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.138	N1	C3	H7	116.906
N1	C4	C5	122.138	N1	C4	H8	116.906
N2	C5	C4	122.138	N2	C5	H9	116.906
N2	C6	C3	122.138	N2	C6	H10	116.906
C3	N1	C4	115.725	C3	C6	H10	120.956
C4	C5	H9	120.956	C5	N2	C6	115.725
C5	C4	H8	120.956	C6	C3	H7	120.956

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B1B95/6-311G*

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	N	-0.250
2	N	-0.250
3	C	-0.094
4	C	-0.094
5	C	-0.094
6	C	-0.094
7	H	0.218
8	H	0.218
9	H	0.218
10	H	0.218

<r²>	114.082
(<r²>)^1/2	10.681

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)