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	hartrees
Energy at 0K	-262.768313
Energy at 298.15K	-262.774538
Nuclear repulsion energy	211.590803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3346	3040	0.00
2	A_g	1784	1621	0.00
3	A_g	1349	1225	0.00
4	A_g	1120	1018	0.00
5	A_g	655	595	0.00
6	A_u	1124	1022	0.00
7	A_u	423	384	0.00
8	B_1g	1041	946	0.00
9	B_1u	3323	3019	3.17
10	B_1u	1656	1505	0.71
11	B_1u	1253	1138	7.44
12	B_1u	1117	1015	38.21
13	B_2g	1100	1000	0.00
14	B_2g	837	761	0.00
15	B_2u	3340	3035	58.32
16	B_2u	1558	1416	44.64
17	B_2u	1187	1079	0.51
18	B_2u	1076	977	85.46
19	B_3g	3321	3017	0.00
20	B_3g	1745	1586	0.00
21	B_3g	1488	1352	0.00
22	B_3g	773	702	0.00
23	B_3u	893	811	37.43
24	B_3u	488	444	28.17

Atom	y (Å)	z (Å)
N1	0.000	1.380
N2	0.000	-1.380
C3	1.119	0.691
C4	-1.119	0.691
C5	-1.119	-0.691
C6	1.119	-0.691
H7	2.041	1.241
H8	-2.041	1.241
H9	-2.041	-1.241
H10	2.041	-1.241

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.7603	1.3143	1.3143	2.3547	2.3547	2.0462	2.0462	3.3227	3.3227
N2	2.7603		2.3547	2.3547	1.3143	1.3143	3.3227	3.3227	2.0462	2.0462
C3	1.3143	2.3547		2.2388	2.6315	1.3830	1.0736	3.2084	3.7051	2.1416
C4	1.3143	2.3547	2.2388		1.3830	2.6315	3.2084	1.0736	2.1416	3.7051
C5	2.3547	1.3143	2.6315	1.3830		2.2388	3.7051	2.1416	1.0736	3.2084
C6	2.3547	1.3143	1.3830	2.6315	2.2388		2.1416	3.7051	3.2084	1.0736
H7	2.0462	3.3227	1.0736	3.2084	3.7051	2.1416		4.0829	4.7786	2.4829
H8	2.0462	3.3227	3.2084	1.0736	2.1416	3.7051	4.0829		2.4829	4.7786
H9	3.3227	2.0462	3.7051	2.1416	1.0736	3.2084	4.7786	2.4829		4.0829
H10	3.3227	2.0462	2.1416	3.7051	3.2084	1.0736	2.4829	4.7786	4.0829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.600	N1	C3	H7	117.587
N1	C4	C5	121.600	N1	C4	H8	117.587
N2	C5	C4	121.600	N2	C5	H9	117.587
N2	C6	C3	121.600	N2	C6	H10	117.587
C3	N1	C4	116.801	C3	C6	H10	120.814
C4	C5	H9	120.814	C5	N2	C6	116.801
C5	C4	H8	120.814	C6	C3	H7	120.814

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: HF/6-311+G(3df,2p)

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	-1.160
2	N	-1.160
3	C	0.446
4	C	0.446
5	C	0.446
6	C	0.446
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)