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	hartrees
Energy at 0K	-264.284443
Energy at 298.15K	-264.290374
Nuclear repulsion energy	208.956510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3077	0.00
2	A_g	1651	1582	0.00
3	A_g	1256	1203	0.00
4	A_g	1057	1013	0.00
5	A_g	607	581	0.00
6	A_u	1005	963	0.00
7	A_u	350	335	0.00
8	B_1g	949	909	0.00
9	B_1u	3190	3057	2.45
10	B_1u	1521	1457	0.66
11	B_1u	1174	1125	8.27
12	B_1u	1036	993	31.51
13	B_2g	984	943	0.00
14	B_2g	780	747	0.00
15	B_2u	3205	3072	60.18
16	B_2u	1447	1387	35.75
17	B_2u	1274	1221	6.50
18	B_2u	1099	1053	9.83
19	B_3g	3189	3056	0.00
20	B_3g	1622	1554	0.00
21	B_3g	1367	1310	0.00
22	B_3g	719	689	0.00
23	B_3u	807	774	31.69
24	B_3u	432	414	23.91

Atom	y (Å)	z (Å)
N1	0.000	1.405
N2	0.000	-1.405
C3	1.130	0.698
C4	-1.130	0.698
C5	-1.130	-0.698
C6	1.130	-0.698
H7	2.067	1.255
H8	-2.067	1.255
H9	-2.067	-1.255
H10	2.067	-1.255

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8100	1.3328	1.3328	2.3867	2.3867	2.0727	2.0727	3.3691	3.3691
N2	2.8100		2.3867	2.3867	1.3328	1.3328	3.3691	3.3691	2.0727	2.0727
C3	1.3328	2.3867		2.2590	2.6551	1.3951	1.0911	3.2451	3.7460	2.1663
C4	1.3328	2.3867	2.2590		1.3951	2.6551	3.2451	1.0911	2.1663	3.7460
C5	2.3867	1.3328	2.6551	1.3951		2.2590	3.7460	2.1663	1.0911	3.2451
C6	2.3867	1.3328	1.3951	2.6551	2.2590		2.1663	3.7460	3.2451	1.0911
H7	2.0727	3.3691	1.0911	3.2451	3.7460	2.1663		4.1346	4.8371	2.5105
H8	2.0727	3.3691	3.2451	1.0911	2.1663	3.7460	4.1346		2.5105	4.8371
H9	3.3691	2.0727	3.7460	2.1663	1.0911	3.2451	4.8371	2.5105		4.1346
H10	3.3691	2.0727	2.1663	3.7460	3.2451	1.0911	2.5105	4.8371	4.1346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.062	N1	C3	H7	117.198
N1	C4	C5	122.062	N1	C4	H8	117.198
N2	C5	C4	122.062	N2	C5	H9	117.198
N2	C6	C3	122.062	N2	C6	H10	117.198
C3	N1	C4	115.876	C3	C6	H10	120.740
C4	C5	H9	120.740	C5	N2	C6	115.876
C5	C4	H8	120.740	C6	C3	H7	120.740

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.432
2	N	-0.432
3	C	0.568
4	C	0.568
5	C	0.568
6	C	0.568
7	H	-0.352
8	H	-0.352
9	H	-0.352
10	H	-0.352

<r²>	114.968
(<r²>)^1/2	10.722

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)