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	hartrees
Energy at 0K	-264.239648
Energy at 298.15K	-264.245395
Nuclear repulsion energy	206.326280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3079	3084	0.00
2	A_g	1551	1553	0.00
3	A_g	1208	1210	0.00
4	A_g	1001	1002	0.00
5	A_g	590	591	0.00
6	A_u	959	960	0.00
7	A_u	320	320	0.00
8	B_1g	909	911	0.00
9	B_1u	3057	3062	12.74
10	B_1u	1453	1455	1.24
11	B_1u	1123	1125	2.63
12	B_1u	997	998	35.68
13	B_2g	949	951	0.00
14	B_2g	751	752	0.00
15	B_2u	3073	3078	90.83
16	B_2u	1389	1391	25.76
17	B_2u	1208	1210	0.41
18	B_2u	1050	1052	8.48
19	B_3g	3057	3062	0.00
20	B_3g	1502	1504	0.00
21	B_3g	1318	1320	0.00
22	B_3g	695	696	0.00
23	B_3u	773	774	18.07
24	B_3u	410	411	16.37

Atom	y (Å)	z (Å)
N1	0.000	1.430
N2	0.000	-1.430
C3	1.141	0.704
C4	-1.141	0.704
C5	-1.141	-0.704
C6	1.141	-0.704
H7	2.089	1.269
H8	-2.089	1.269
H9	-2.089	-1.269
H10	2.089	-1.269

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8593	1.3524	1.3524	2.4201	2.4201	2.0950	2.0950	3.4126	3.4126
N2	2.8593		2.4201	2.4201	1.3524	1.3524	3.4126	3.4126	2.0950	2.0950
C3	1.3524	2.4201		2.2830	2.6826	1.4086	1.1029	3.2793	3.7853	2.1889
C4	1.3524	2.4201	2.2830		1.4086	2.6826	3.2793	1.1029	2.1889	3.7853
C5	2.4201	1.3524	2.6826	1.4086		2.2830	3.7853	2.1889	1.1029	3.2793
C6	2.4201	1.3524	1.4086	2.6826	2.2830		2.1889	3.7853	3.2793	1.1029
H7	2.0950	3.4126	1.1029	3.2793	3.7853	2.1889		4.1777	4.8881	2.5379
H8	2.0950	3.4126	3.2793	1.1029	2.1889	3.7853	4.1777		2.5379	4.8881
H9	3.4126	2.0950	3.7853	2.1889	1.1029	3.2793	4.8881	2.5379		4.1777
H10	3.4126	2.0950	2.1889	3.7853	3.2793	1.1029	2.5379	4.8881	4.1777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.433	N1	C3	H7	116.771
N1	C4	C5	122.433	N1	C4	H8	116.771
N2	C5	C4	122.433	N2	C5	H9	116.771
N2	C6	C3	122.433	N2	C6	H10	116.771
C3	N1	C4	115.134	C3	C6	H10	120.796
C4	C5	H9	120.796	C5	N2	C6	115.134
C5	C4	H8	120.796	C6	C3	H7	120.796

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: BLYP/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	-0.112
2	N	-0.112
3	C	0.074
4	C	0.074
5	C	0.074
6	C	0.074
7	H	-0.018
8	H	-0.018
9	H	-0.018
10	H	-0.018

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)