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	hartrees
Energy at 0K	-264.014204
Energy at 298.15K	-264.019940
Nuclear repulsion energy	206.995070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3095	3077	0.00
2	A_g	1575	1566	0.00
3	A_g	1210	1203	0.00
4	A_g	1016	1010	0.00
5	A_g	584	581	0.00
6	A_u	958	953	0.00
7	A_u	309	307	0.00
8	B_1g	910	905	0.00
9	B_1u	3073	3055	9.27
10	B_1u	1458	1449	1.14
11	B_1u	1132	1126	5.08
12	B_1u	997	991	34.68
13	B_2g	949	944	0.00
14	B_2g	755	750	0.00
15	B_2u	3089	3071	77.39
16	B_2u	1392	1384	28.62
17	B_2u	1259	1252	0.20
18	B_2u	1057	1051	7.00
19	B_3g	3073	3056	0.00
20	B_3g	1537	1529	0.00
21	B_3g	1311	1303	0.00
22	B_3g	694	690	0.00
23	B_3u	770	766	21.90
24	B_3u	404	402	16.63

Atom	y (Å)	z (Å)
N1	0.000	1.425
N2	0.000	-1.425
C3	1.136	0.703
C4	-1.136	0.703
C5	-1.136	-0.703
C6	1.136	-0.703
H7	2.085	1.268
H8	-2.085	1.268
H9	-2.085	-1.268
H10	2.085	-1.268

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8505	1.3467	1.3467	2.4122	2.4122	2.0905	2.0905	3.4054	3.4054
N2	2.8505		2.4122	2.4122	1.3467	1.3467	3.4054	3.4054	2.0905	2.0905
C3	1.3467	2.4122		2.2727	2.6720	1.4051	1.1038	3.2700	3.7757	2.1865
C4	1.3467	2.4122	2.2727		1.4051	2.6720	3.2700	1.1038	2.1865	3.7757
C5	2.4122	1.3467	2.6720	1.4051		2.2727	3.7757	2.1865	1.1038	3.2700
C6	2.4122	1.3467	1.4051	2.6720	2.2727		2.1865	3.7757	3.2700	1.1038
H7	2.0905	3.4054	1.1038	3.2700	3.7757	2.1865		4.1690	4.8794	2.5353
H8	2.0905	3.4054	3.2700	1.1038	2.1865	3.7757	4.1690		2.5353	4.8794
H9	3.4054	2.0905	3.7757	2.1865	1.1038	3.2700	4.8794	2.5353		4.1690
H10	3.4054	2.0905	2.1865	3.7757	3.2700	1.1038	2.5353	4.8794	4.1690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.456	N1	C3	H7	116.750
N1	C4	C5	122.456	N1	C4	H8	116.750
N2	C5	C4	122.456	N2	C5	H9	116.750
N2	C6	C3	122.456	N2	C6	H10	116.750
C3	N1	C4	115.088	C3	C6	H10	120.794
C4	C5	H9	120.794	C5	N2	C6	115.088
C5	C4	H8	120.794	C6	C3	H7	120.794

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: PBEPBE/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	-0.144
2	N	-0.144
3	C	0.060
4	C	0.060
5	C	0.060
6	C	0.060
7	H	0.012
8	H	0.012
9	H	0.012
10	H	0.012

<r²>	116.480
(<r²>)^1/2	10.793

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)