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	hartrees
Energy at 0K	-264.223657
Energy at 298.15K	-264.229536
Nuclear repulsion energy	209.168001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3212	3073	0.00
2	A_g	1647	1575	0.00
3	A_g	1260	1205	0.00
4	A_g	1055	1009	0.00
5	A_g	598	572	0.00
6	A_u	999	955	0.00
7	A_u	343	328	0.00
8	B_1g	945	904	0.00
9	B_1u	3192	3054	3.05
10	B_1u	1523	1457	0.21
11	B_1u	1173	1122	10.18
12	B_1u	1028	984	27.39
13	B_2g	984	942	0.00
14	B_2g	770	737	0.00
15	B_2u	3207	3068	63.40
16	B_2u	1452	1389	33.78
17	B_2u	1273	1218	3.25
18	B_2u	1100	1052	9.78
19	B_3g	3192	3053	0.00
20	B_3g	1619	1549	0.00
21	B_3g	1372	1312	0.00
22	B_3g	716	685	0.00
23	B_3u	803	768	32.20
24	B_3u	427	409	24.66

Atom	y (Å)	z (Å)
N1	0.000	1.405
N2	0.000	-1.405
C3	1.128	0.697
C4	-1.128	0.697
C5	-1.128	-0.697
C6	1.128	-0.697
H7	2.061	1.253
H8	-2.061	1.253
H9	-2.061	-1.253
H10	2.061	-1.253

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8103	1.3325	1.3325	2.3855	2.3855	2.0669	2.0669	3.3637	3.3637
N2	2.8103		2.3855	2.3855	1.3325	1.3325	3.3637	3.3637	2.0669	2.0669
C3	1.3325	2.3855		2.2570	2.6523	1.3932	1.0862	3.2380	3.7384	2.1613
C4	1.3325	2.3855	2.2570		1.3932	2.6523	3.2380	1.0862	2.1613	3.7384
C5	2.3855	1.3325	2.6523	1.3932		2.2570	3.7384	2.1613	1.0862	3.2380
C6	2.3855	1.3325	1.3932	2.6523	2.2570		2.1613	3.7384	3.2380	1.0862
H7	2.0669	3.3637	1.0862	3.2380	3.7384	2.1613		4.1227	4.8246	2.5060
H8	2.0669	3.3637	3.2380	1.0862	2.1613	3.7384	4.1227		2.5060	4.8246
H9	3.3637	2.0669	3.7384	2.1613	1.0862	3.2380	4.8246	2.5060		4.1227
H10	3.3637	2.0669	2.1613	3.7384	3.2380	1.0862	2.5060	4.8246	4.1227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.124	N1	C3	H7	117.062
N1	C4	C5	122.124	N1	C4	H8	117.062
N2	C5	C4	122.124	N2	C5	H9	117.062
N2	C6	C3	122.124	N2	C6	H10	117.062
C3	N1	C4	115.753	C3	C6	H10	120.815
C4	C5	H9	120.815	C5	N2	C6	115.753
C5	C4	H8	120.815	C6	C3	H7	120.815

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B1B95/6-31+G**

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	-0.169
2	N	-0.169
3	C	-0.071
4	C	-0.071
5	C	-0.071
6	C	-0.071
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156

<r²>	114.849
(<r²>)^1/2	10.717

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)