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	hartrees
Energy at 0K	-264.332351
Energy at 298.15K	-264.338267
Nuclear repulsion energy	208.955608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3176	3065	0.00
2	A_g	1617	1561	0.00
3	A_g	1258	1214	0.00
4	A_g	1043	1007	0.00
5	A_g	609	588	0.00
6	A_u	1005	969	0.00
7	A_u	351	338	0.00
8	B_1g	955	921	0.00
9	B_1u	3154	3044	6.85
10	B_1u	1517	1464	1.60
11	B_1u	1169	1128	3.06
12	B_1u	1032	996	41.36
13	B_2g	996	961	0.00
14	B_2g	785	757	0.00
15	B_2u	3170	3059	69.61
16	B_2u	1443	1393	32.50
17	B_2u	1234	1191	3.34
18	B_2u	1091	1053	11.45
19	B_3g	3154	3043	0.00
20	B_3g	1582	1527	0.00
21	B_3g	1378	1329	0.00
22	B_3g	719	694	0.00
23	B_3u	814	786	16.88
24	B_3u	437	422	20.82

Atom	y (Å)	z (Å)
N1	0.000	1.405
N2	0.000	-1.405
C3	1.131	0.697
C4	-1.131	0.697
C5	-1.131	-0.697
C6	1.131	-0.697
H7	2.064	1.254
H8	-2.064	1.254
H9	-2.064	-1.254
H10	2.064	-1.254

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8105	1.3343	1.3343	2.3868	2.3868	2.0697	2.0697	3.3663	3.3663
N2	2.8105		2.3868	2.3868	1.3343	1.3343	3.3663	3.3663	2.0697	2.0697
C3	1.3343	2.3868		2.2613	2.6562	1.3935	1.0872	3.2431	3.7433	2.1626
C4	1.3343	2.3868	2.2613		1.3935	2.6562	3.2431	1.0872	2.1626	3.7433
C5	2.3868	1.3343	2.6562	1.3935		2.2613	3.7433	2.1626	1.0872	3.2431
C6	2.3868	1.3343	1.3935	2.6562	2.2613		2.1626	3.7433	3.2431	1.0872
H7	2.0697	3.3663	1.0872	3.2431	3.7433	2.1626		4.1284	4.8304	2.5079
H8	2.0697	3.3663	3.2431	1.0872	2.1626	3.7433	4.1284		2.5079	4.8304
H9	3.3663	2.0697	3.7433	2.1626	1.0872	3.2431	4.8304	2.5079		4.1284
H10	3.3663	2.0697	2.1626	3.7433	3.2431	1.0872	2.5079	4.8304	4.1284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.072	N1	C3	H7	117.097
N1	C4	C5	122.072	N1	C4	H8	117.097
N2	C5	C4	122.072	N2	C5	H9	117.097
N2	C6	C3	122.072	N2	C6	H10	117.097
C3	N1	C4	115.856	C3	C6	H10	120.832
C4	C5	H9	120.832	C5	N2	C6	115.856
C5	C4	H8	120.832	C6	C3	H7	120.832

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.227
2	N	-0.227
3	C	-0.005
4	C	-0.005
5	C	-0.005
6	C	-0.005
7	H	0.118
8	H	0.118
9	H	0.118
10	H	0.118

<r²>	114.509
(<r²>)^1/2	10.701

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)