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	hartrees
Energy at 0K	-264.051900
Energy at 298.15K	-264.057633
Nuclear repulsion energy	207.670675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3095	3062	0.00
2	A_g	1570	1554	0.00
3	A_g	1221	1208	0.00
4	A_g	1014	1003	0.00
5	A_g	589	583	0.00
6	A_u	953	943	0.00
7	A_u	310	306	0.00
8	B_1g	910	901	0.00
9	B_1u	3072	3040	11.56
10	B_1u	1469	1454	1.25
11	B_1u	1138	1126	6.37
12	B_1u	1002	992	34.87
13	B_2g	946	936	0.00
14	B_2g	757	750	0.00
15	B_2u	3087	3055	102.48
16	B_2u	1406	1391	30.37
17	B_2u	1235	1222	0.42
18	B_2u	1060	1049	7.80
19	B_3g	3072	3040	0.00
20	B_3g	1532	1516	0.00
21	B_3g	1334	1320	0.00
22	B_3g	700	693	0.00
23	B_3u	767	759	32.64
24	B_3u	409	405	19.05

Atom	y (Å)	z (Å)
N1	0.000	1.418
N2	0.000	-1.418
C3	1.135	0.700
C4	-1.135	0.700
C5	-1.135	-0.700
C6	1.135	-0.700
H7	2.075	1.266
H8	-2.075	1.266
H9	-2.075	-1.266
H10	2.075	-1.266

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8351	1.3430	1.3430	2.4030	2.4030	2.0803	2.0803	3.3917	3.3917
N2	2.8351		2.4030	2.4030	1.3430	1.3430	3.3917	3.3917	2.0803	2.0803
C3	1.3430	2.4030		2.2707	2.6679	1.4006	1.0963	3.2595	3.7642	2.1787
C4	1.3430	2.4030	2.2707		1.4006	2.6679	3.2595	1.0963	2.1787	3.7642
C5	2.4030	1.3430	2.6679	1.4006		2.2707	3.7642	2.1787	1.0963	3.2595
C6	2.4030	1.3430	1.4006	2.6679	2.2707		2.1787	3.7642	3.2595	1.0963
H7	2.0803	3.3917	1.0963	3.2595	3.7642	2.1787		4.1494	4.8604	2.5311
H8	2.0803	3.3917	3.2595	1.0963	2.1787	3.7642	4.1494		2.5311	4.8604
H9	3.3917	2.0803	3.7642	2.1787	1.0963	3.2595	4.8604	2.5311		4.1494
H10	3.3917	2.0803	2.1787	3.7642	3.2595	1.0963	2.5311	4.8604	4.1494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.283	N1	C3	H7	116.679
N1	C4	C5	122.283	N1	C4	H8	116.679
N2	C5	C4	122.283	N2	C5	H9	116.679
N2	C6	C3	122.283	N2	C6	H10	116.679
C3	N1	C4	115.435	C3	C6	H10	121.039
C4	C5	H9	121.039	C5	N2	C6	115.435
C5	C4	H8	121.039	C6	C3	H7	121.039

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: PBEPBE/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	-0.225
2	N	-0.225
3	C	-0.094
4	C	-0.094
5	C	-0.094
6	C	-0.094
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.207

<r²>	116.021
(<r²>)^1/2	10.771

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)