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	hartrees
Energy at 0K	-264.267524
Energy at 298.15K	-264.273457
Nuclear repulsion energy	209.595180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	3060	0.00
2	A_g	1649	1574	0.00
3	A_g	1265	1208	0.00
4	A_g	1060	1012	0.00
5	A_g	606	579	0.00
6	A_u	1016	970	0.00
7	A_u	350	334	0.00
8	B_1g	961	918	0.00
9	B_1u	3183	3039	5.47
10	B_1u	1530	1461	1.49
11	B_1u	1181	1127	5.18
12	B_1u	1037	991	40.05
13	B_2g	1006	960	0.00
14	B_2g	792	756	0.00
15	B_2u	3199	3054	62.11
16	B_2u	1454	1388	36.04
17	B_2u	1267	1209	4.41
18	B_2u	1102	1052	10.16
19	B_3g	3183	3038	0.00
20	B_3g	1618	1545	0.00
21	B_3g	1379	1317	0.00
22	B_3g	721	688	0.00
23	B_3u	818	781	20.18
24	B_3u	436	416	21.19

Atom	y (Å)	z (Å)
N1	0.000	1.401
N2	0.000	-1.401
C3	1.126	0.695
C4	-1.126	0.695
C5	-1.126	-0.695
C6	1.126	-0.695
H7	2.059	1.252
H8	-2.059	1.252
H9	-2.059	-1.252
H10	2.059	-1.252

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8029	1.3295	1.3295	2.3798	2.3798	2.0645	2.0645	3.3583	3.3583
N2	2.8029		2.3798	2.3798	1.3295	1.3295	3.3583	3.3583	2.0645	2.0645
C3	1.3295	2.3798		2.2524	2.6467	1.3899	1.0863	3.2336	3.7330	2.1585
C4	1.3295	2.3798	2.2524		1.3899	2.6467	3.2336	1.0863	2.1585	3.7330
C5	2.3798	1.3295	2.6467	1.3899		2.2524	3.7330	2.1585	1.0863	3.2336
C6	2.3798	1.3295	1.3899	2.6467	2.2524		2.1585	3.7330	3.2336	1.0863
H7	2.0645	3.3583	1.0863	3.2336	3.7330	2.1585		4.1182	4.8193	2.5032
H8	2.0645	3.3583	3.2336	1.0863	2.1585	3.7330	4.1182		2.5032	4.8193
H9	3.3583	2.0645	3.7330	2.1585	1.0863	3.2336	4.8193	2.5032		4.1182
H10	3.3583	2.0645	2.1585	3.7330	3.2336	1.0863	2.5032	4.8193	4.1182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.100	N1	C3	H7	117.077
N1	C4	C5	122.100	N1	C4	H8	117.077
N2	C5	C4	122.100	N2	C5	H9	117.077
N2	C6	C3	122.100	N2	C6	H10	117.077
C3	N1	C4	115.800	C3	C6	H10	120.823
C4	C5	H9	120.823	C5	N2	C6	115.800
C5	C4	H8	120.823	C6	C3	H7	120.823

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: mPW1PW91/6-31G(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	-0.257
2	N	-0.257
3	C	-0.020
4	C	-0.020
5	C	-0.020
6	C	-0.020
7	H	0.149
8	H	0.149
9	H	0.149
10	H	0.149

<r²>	113.770
(<r²>)^1/2	10.666

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)