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	hartrees
Energy at 0K	-264.334274
Energy at 298.15K	-264.340163
Nuclear repulsion energy	208.339593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3074	0.00
2	A_g	1622	1561	0.00
3	A_g	1256	1209	0.00
4	A_g	1040	1001	0.00
5	A_g	608	586	0.00
6	A_u	996	958	0.00
7	A_u	351	337	0.00
8	B_1g	943	908	0.00
9	B_1u	3174	3055	3.24
10	B_1u	1516	1460	0.23
11	B_1u	1166	1122	8.42
12	B_1u	1032	993	30.06
13	B_2g	983	946	0.00
14	B_2g	767	739	0.00
15	B_2u	3188	3069	65.93
16	B_2u	1445	1391	31.49
17	B_2u	1241	1195	3.62
18	B_2u	1092	1051	11.16
19	B_3g	3173	3055	0.00
20	B_3g	1589	1529	0.00
21	B_3g	1376	1324	0.00
22	B_3g	719	692	0.00
23	B_3u	804	774	31.27
24	B_3u	432	416	25.47

Atom	y (Å)	z (Å)
N1	0.000	1.409
N2	0.000	-1.409
C3	1.135	0.699
C4	-1.135	0.699
C5	-1.135	-0.699
C6	1.135	-0.699
H7	2.068	1.257
H8	-2.068	1.257
H9	-2.068	-1.257
H10	2.068	-1.257

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8184	1.3384	1.3384	2.3944	2.3944	2.0736	2.0736	3.3744	3.3744
N2	2.8184		2.3944	2.3944	1.3384	1.3384	3.3744	3.3744	2.0736	2.0736
C3	1.3384	2.3944		2.2692	2.6656	1.3985	1.0875	3.2509	3.7530	2.1677
C4	1.3384	2.3944	2.2692		1.3985	2.6656	3.2509	1.0875	2.1677	3.7530
C5	2.3944	1.3384	2.6656	1.3985		2.2692	3.7530	2.1677	1.0875	3.2509
C6	2.3944	1.3384	1.3985	2.6656	2.2692		2.1677	3.7530	3.2509	1.0875
H7	2.0736	3.3744	1.0875	3.2509	3.7530	2.1677		4.1361	4.8404	2.5145
H8	2.0736	3.3744	3.2509	1.0875	2.1677	3.7530	4.1361		2.5145	4.8404
H9	3.3744	2.0736	3.7530	2.1677	1.0875	3.2509	4.8404	2.5145		4.1361
H10	3.3744	2.0736	2.1677	3.7530	3.2509	1.0875	2.5145	4.8404	4.1361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.036	N1	C3	H7	117.093
N1	C4	C5	122.036	N1	C4	H8	117.093
N2	C5	C4	122.036	N2	C5	H9	117.093
N2	C6	C3	122.036	N2	C6	H10	117.093
C3	N1	C4	115.928	C3	C6	H10	120.872
C4	C5	H9	120.872	C5	N2	C6	115.928
C5	C4	H8	120.872	C6	C3	H7	120.872

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3LYPultrafine/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	-0.203
2	N	-0.203
3	C	-0.038
4	C	-0.038
5	C	-0.038
6	C	-0.038
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.140

<r²>	115.837
(<r²>)^1/2	10.763

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)