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	hartrees
Energy at 0K	-264.374998
Energy at 298.15K	-264.380897
Nuclear repulsion energy	208.871816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3174	3067	0.00
2	A_g	1622	1567	0.00
3	A_g	1256	1214	0.00
4	A_g	1040	1005	0.00
5	A_g	612	591	0.00
6	A_u	997	963	0.00
7	A_u	350	338	0.00
8	B_1g	943	912	0.00
9	B_1u	3153	3046	9.61
10	B_1u	1520	1469	1.22
11	B_1u	1168	1129	6.28
12	B_1u	1038	1003	38.89
13	B_2g	986	952	0.00
14	B_2g	779	753	0.00
15	B_2u	3167	3061	92.77
16	B_2u	1448	1400	33.79
17	B_2u	1217	1176	2.50
18	B_2u	1090	1054	10.13
19	B_3g	3151	3045	0.00
20	B_3g	1579	1526	0.00
21	B_3g	1380	1334	0.00
22	B_3g	723	699	0.00
23	B_3u	801	774	32.41
24	B_3u	435	420	21.52

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	2.063	1.257
H8	-2.063	1.257
H9	-2.063	-1.257
H10	2.063	-1.257

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8109	1.3349	1.3349	2.3877	2.3877	2.0683	2.0683	3.3684	3.3684
N2	2.8109		2.3877	2.3877	1.3349	1.3349	3.3684	3.3684	2.0683	2.0683
C3	1.3349	2.3877		2.2630	2.6580	1.3943	1.0869	3.2432	3.7449	2.1651
C4	1.3349	2.3877	2.2630		1.3943	2.6580	3.2432	1.0869	2.1651	3.7449
C5	2.3877	1.3349	2.6580	1.3943		2.2630	3.7449	2.1651	1.0869	3.2432
C6	2.3877	1.3349	1.3943	2.6580	2.2630		2.1651	3.7449	3.2432	1.0869
H7	2.0683	3.3684	1.0869	3.2432	3.7449	2.1651		4.1259	4.8318	2.5146
H8	2.0683	3.3684	3.2432	1.0869	2.1651	3.7449	4.1259		2.5146	4.8318
H9	3.3684	2.0683	3.7449	2.1651	1.0869	3.2432	4.8318	2.5146		4.1259
H10	3.3684	2.0683	2.1651	3.7449	3.2432	1.0869	2.5146	4.8318	4.1259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.046	N1	C3	H7	116.933
N1	C4	C5	122.046	N1	C4	H8	116.933
N2	C5	C4	122.046	N2	C5	H9	116.933
N2	C6	C3	122.046	N2	C6	H10	116.933
C3	N1	C4	115.908	C3	C6	H10	121.021
C4	C5	H9	121.021	C5	N2	C6	115.908
C5	C4	H8	121.021	C6	C3	H7	121.021

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3LYP/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	ESP
1	N	-0.236	-0.426
2	N	-0.236	-0.426
3	C	-0.093	0.163
4	C	-0.093	0.163
5	C	-0.093	0.163
6	C	-0.093	0.163
7	H	0.211	0.050
8	H	0.211	0.050
9	H	0.211	0.050
10	H	0.211	0.050

<r²>	114.977
(<r²>)^1/2	10.723

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)