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	hartrees
Energy at 0K	-260.894266
Energy at 298.15K	-260.899760
Nuclear repulsion energy	204.000940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3468	3063	0.00
2	A_g	1683	1486	0.00
3	A_g	1293	1141	0.00
4	A_g	1059	935	0.00
5	A_g	619	546	0.00
6	A_u	1027	907	0.00
7	A_u	345	305	0.00
8	B_1g	958	846	0.00
9	B_1u	3447	3044	8.26
10	B_1u	1565	1382	26.07
11	B_1u	1175	1037	0.56
12	B_1u	1035	914	6.90
13	B_2g	1009	891	0.00
14	B_2g	777	686	0.00
15	B_2u	3462	3057	12.62
16	B_2u	1473	1301	44.93
17	B_2u	1177	1039	6.97
18	B_2u	1126	994	3.49
19	B_3g	3450	3046	0.00
20	B_3g	1604	1416	0.00
21	B_3g	1391	1228	0.00
22	B_3g	706	623	0.00
23	B_3u	814	719	10.61
24	B_3u	400	353	12.74

Atom	y (Å)	z (Å)
N1	0.000	1.476
N2	0.000	-1.476
C3	1.145	0.702
C4	-1.145	0.702
C5	-1.145	-0.702
C6	1.145	-0.702
H7	2.098	1.253
H8	-2.098	1.253
H9	-2.098	-1.253
H10	2.098	-1.253

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.9527	1.3819	1.3819	2.4611	2.4611	2.1094	2.1094	3.4425	3.4425
N2	2.9527		2.4611	2.4611	1.3819	1.3819	3.4425	3.4425	2.1094	2.1094
C3	1.3819	2.4611		2.2896	2.6861	1.4045	1.1006	3.2888	3.7864	2.1753
C4	1.3819	2.4611	2.2896		1.4045	2.6861	3.2888	1.1006	2.1753	3.7864
C5	2.4611	1.3819	2.6861	1.4045		2.2896	3.7864	2.1753	1.1006	3.2888
C6	2.4611	1.3819	1.4045	2.6861	2.2896		2.1753	3.7864	3.2888	1.1006
H7	2.1094	3.4425	1.1006	3.2888	3.7864	2.1753		4.1951	4.8869	2.5066
H8	2.1094	3.4425	3.2888	1.1006	2.1753	3.7864	4.1951		2.5066	4.8869
H9	3.4425	2.1094	3.7864	2.1753	1.1006	3.2888	4.8869	2.5066		4.1951
H10	3.4425	2.1094	2.1753	3.7864	3.2888	1.1006	2.5066	4.8869	4.1951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	124.066	N1	C3	H7	115.892
N1	C4	C5	124.066	N1	C4	H8	115.892
N2	C5	C4	124.066	N2	C5	H9	115.892
N2	C6	C3	124.066	N2	C6	H10	115.892
C3	N1	C4	111.868	C3	C6	H10	120.042
C4	C5	H9	120.042	C5	N2	C6	111.868
C5	C4	H8	120.042	C6	C3	H7	120.042

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B1B95/STO-3G

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	-0.198
2	N	-0.198
3	C	-0.003
4	C	-0.003
5	C	-0.003
6	C	-0.003
7	H	0.102
8	H	0.102
9	H	0.102
10	H	0.102

<r²>	117.933
(<r²>)^1/2	10.860

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)