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	hartrees
Energy at 0K	-262.585829
Energy at 298.15K	-262.592067
Nuclear repulsion energy	208.895271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3458	3112	0.00
2	A_g	1756	1581	0.00
3	A_g	1356	1220	0.00
4	A_g	1099	989	0.00
5	A_g	661	594	0.00
6	A_u	1125	1013	0.00
7	A_u	432	389	0.00
8	B_1g	1052	947	0.00
9	B_1u	3432	3089	3.16
10	B_1u	1635	1471	7.32
11	B_1u	1240	1116	5.13
12	B_1u	1111	1000	40.74
13	B_2g	1107	996	0.00
14	B_2g	855	769	0.00
15	B_2u	3450	3104	60.97
16	B_2u	1552	1396	48.88
17	B_2u	1194	1074	6.87
18	B_2u	1171	1053	30.59
19	B_3g	3430	3087	0.00
20	B_3g	1728	1555	0.00
21	B_3g	1497	1347	0.00
22	B_3g	776	698	0.00
23	B_3u	903	813	54.89
24	B_3u	506	455	36.85

Atom	y (Å)	z (Å)
N1	0.000	1.388
N2	0.000	-1.388
C3	1.145	0.698
C4	-1.145	0.698
C5	-1.145	-0.698
C6	1.145	-0.698
H7	2.056	1.257
H8	-2.056	1.257
H9	-2.056	-1.257
H10	2.056	-1.257

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.7753	1.3369	1.3369	2.3796	2.3796	2.0603	2.0603	3.3503	3.3503
N2	2.7753		2.3796	2.3796	1.3369	1.3369	3.3503	3.3503	2.0603	2.0603
C3	1.3369	2.3796		2.2908	2.6828	1.3964	1.0688	3.2501	3.7516	2.1574
C4	1.3369	2.3796	2.2908		1.3964	2.6828	3.2501	1.0688	2.1574	3.7516
C5	2.3796	1.3369	2.6828	1.3964		2.2908	3.7516	2.1574	1.0688	3.2501
C6	2.3796	1.3369	1.3964	2.6828	2.2908		2.1574	3.7516	3.2501	1.0688
H7	2.0603	3.3503	1.0688	3.2501	3.7516	2.1574		4.1124	4.8205	2.5150
H8	2.0603	3.3503	3.2501	1.0688	2.1574	3.7516	4.1124		2.5150	4.8205
H9	3.3503	2.0603	3.7516	2.1574	1.0688	3.2501	4.8205	2.5150		4.1124
H10	3.3503	2.0603	2.1574	3.7516	3.2501	1.0688	2.5150	4.8205	4.1124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.046	N1	C3	H7	117.401
N1	C4	C5	121.046	N1	C4	H8	117.401
N2	C5	C4	121.046	N2	C5	H9	117.401
N2	C6	C3	121.046	N2	C6	H10	117.401
C3	N1	C4	117.908	C3	C6	H10	121.553
C4	C5	H9	121.553	C5	N2	C6	117.908
C5	C4	H8	121.553	C6	C3	H7	121.553

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: HF/LANL2DZ

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	-0.148
2	N	-0.148
3	C	-0.153
4	C	-0.153
5	C	-0.153
6	C	-0.153
7	H	0.227
8	H	0.227
9	H	0.227
10	H	0.227

<r²>	115.809
(<r²>)^1/2	10.761

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)