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	hartrees
Energy at 0K	-264.311865
Energy at 298.15K	-264.317834
HF Energy	-264.311865
Nuclear repulsion energy	209.937044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3206	3067	0.00
2	A_g	1653	1582	0.00
3	A_g	1267	1212	0.00
4	A_g	1060	1014	0.00
5	A_g	615	588	0.00
6	A_u	1024	980	0.00
7	A_u	358	343	0.00
8	B_1g	957	916	0.00
9	B_1u	3186	3047	1.70
10	B_1u	1536	1470	0.59
11	B_1u	1178	1127	7.90
12	B_1u	1044	999	31.65
13	B_2g	1012	968	0.00
14	B_2g	791	757	0.00
15	B_2u	3200	3061	56.56
16	B_2u	1459	1396	35.41
17	B_2u	1215	1162	9.78
18	B_2u	1104	1057	14.36
19	B_3g	3185	3046	0.00
20	B_3g	1622	1551	0.00
21	B_3g	1385	1325	0.00
22	B_3g	723	692	0.00
23	B_3u	816	780	31.36
24	B_3u	440	421	24.30

Atom	y (Å)	z (Å)
N1	0.000	1.394
N2	0.000	-1.394
C3	1.128	0.695
C4	-1.128	0.695
C5	-1.128	-0.695
C6	1.128	-0.695
H7	2.058	1.249
H8	-2.058	1.249
H9	-2.058	-1.249
H10	2.058	-1.249

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.7874	1.3267	1.3267	2.3732	2.3732	2.0635	2.0635	3.3497	3.3497
N2	2.7874		2.3732	2.3732	1.3267	1.3267	3.3497	3.3497	2.0635	2.0635
C3	1.3267	2.3732		2.2551	2.6486	1.3891	1.0834	3.2339	3.7320	2.1549
C4	1.3267	2.3732	2.2551		1.3891	2.6486	3.2339	1.0834	2.1549	3.7320
C5	2.3732	1.3267	2.6486	1.3891		2.2551	3.7320	2.1549	1.0834	3.2339
C6	2.3732	1.3267	1.3891	2.6486	2.2551		2.1549	3.7320	3.2339	1.0834
H7	2.0635	3.3497	1.0834	3.2339	3.7320	2.1549		4.1169	4.8154	2.4978
H8	2.0635	3.3497	3.2339	1.0834	2.1549	3.7320	4.1169		2.4978	4.8154
H9	3.3497	2.0635	3.7320	2.1549	1.0834	3.2339	4.8154	2.4978		4.1169
H10	3.3497	2.0635	2.1549	3.7320	3.2339	1.0834	2.4978	4.8154	4.1169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.801	N1	C3	H7	117.426
N1	C4	C5	121.801	N1	C4	H8	117.426
N2	C5	C4	121.801	N2	C5	H9	117.426
N2	C6	C3	121.801	N2	C6	H10	117.426
C3	N1	C4	116.398	C3	C6	H10	120.773
C4	C5	H9	120.773	C5	N2	C6	116.398
C5	C4	H8	120.773	C6	C3	H7	120.773

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.469
2	N	-0.469
3	C	-0.260
4	C	-0.260
5	C	-0.260
6	C	-0.260
7	H	0.494
8	H	0.494
9	H	0.494
10	H	0.494

<r²>	114.010
(<r²>)^1/2	10.678

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)