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	hartrees
Energy at 0K	-264.259274
Energy at 298.15K	-264.265153
Nuclear repulsion energy	206.013820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3243	3117	0.00
2	A_g	1579	1518	0.00
3	A_g	1260	1211	0.00
4	A_g	1012	972	0.00
5	A_g	606	582	0.00
6	A_u	1002	963	0.00
7	A_u	346	333	0.00
8	B_1g	951	914	0.00
9	B_1u	3214	3089	1.70
10	B_1u	1491	1433	10.01
11	B_1u	1153	1108	4.90
12	B_1u	1007	968	23.82
13	B_2g	997	958	0.00
14	B_2g	784	753	0.00
15	B_2u	3234	3109	65.56
16	B_2u	1436	1380	39.17
17	B_2u	1231	1183	3.78
18	B_2u	1086	1044	4.99
19	B_3g	3212	3088	0.00
20	B_3g	1559	1499	0.00
21	B_3g	1388	1334	0.00
22	B_3g	715	687	0.00
23	B_3u	816	785	59.71
24	B_3u	447	430	26.22

Atom	y (Å)	z (Å)
N1	0.000	1.418
N2	0.000	-1.418
C3	1.156	0.705
C4	-1.156	0.705
C5	-1.156	-0.705
C6	1.156	-0.705
H7	2.083	1.271
H8	-2.083	1.271
H9	-2.083	-1.271
H10	2.083	-1.271

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8357	1.3581	1.3581	2.4173	2.4173	2.0877	2.0877	3.4012	3.4012
N2	2.8357		2.4173	2.4173	1.3581	1.3581	3.4012	3.4012	2.0877	2.0877
C3	1.3581	2.4173		2.3120	2.7082	1.4103	1.0858	3.2877	3.7940	2.1828
C4	1.3581	2.4173	2.3120		1.4103	2.7082	3.2877	1.0858	2.1828	3.7940
C5	2.4173	1.3581	2.7082	1.4103		2.3120	3.7940	2.1828	1.0858	3.2877
C6	2.4173	1.3581	1.4103	2.7082	2.3120		2.1828	3.7940	3.2877	1.0858
H7	2.0877	3.4012	1.0858	3.2877	3.7940	2.1828		4.1652	4.8798	2.5425
H8	2.0877	3.4012	3.2877	1.0858	2.1828	3.7940	4.1652		2.5425	4.8798
H9	3.4012	2.0877	3.7940	2.1828	1.0858	3.2877	4.8798	2.5425		4.1652
H10	3.4012	2.0877	2.1828	3.7940	3.2877	1.0858	2.5425	4.8798	4.1652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.654	N1	C3	H7	116.923
N1	C4	C5	121.654	N1	C4	H8	116.923
N2	C5	C4	121.654	N2	C5	H9	116.923
N2	C6	C3	121.654	N2	C6	H10	116.923
C3	N1	C4	116.691	C3	C6	H10	121.423
C4	C5	H9	121.423	C5	N2	C6	116.691
C5	C4	H8	121.423	C6	C3	H7	121.423

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3LYP/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	-0.005
2	N	-0.005
3	C	-0.239
4	C	-0.239
5	C	-0.239
6	C	-0.239
7	H	0.242
8	H	0.242
9	H	0.242
10	H	0.242

<r²>	117.866
(<r²>)^1/2	10.857

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)