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	hartrees
Energy at 0K	-264.413324
Energy at 298.15K	-264.419258
HF Energy	-264.413324
Nuclear repulsion energy	209.369185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3170	3067	0.00
2	A_g	1613	1561	0.00
3	A_g	1253	1212	0.00
4	A_g	1042	1008	0.00
5	A_g	612	592	0.00
6	A_u	1011	978	0.00
7	A_u	352	340	0.00
8	B_1g	949	919	0.00
9	B_1u	3150	3048	2.65
10	B_1u	1517	1467	0.55
11	B_1u	1166	1128	5.72
12	B_1u	1036	1002	34.23
13	B_2g	1000	968	0.00
14	B_2g	783	757	0.00
15	B_2u	3164	3061	64.28
16	B_2u	1444	1397	30.99
17	B_2u	1215	1175	4.98
18	B_2u	1090	1054	12.77
19	B_3g	3149	3047	0.00
20	B_3g	1579	1527	0.00
21	B_3g	1377	1333	0.00
22	B_3g	720	696	0.00
23	B_3u	809	782	29.13
24	B_3u	436	422	24.18

Atom	y (Å)	z (Å)
N1	0.000	1.395
N2	0.000	-1.395
C3	1.133	0.696
C4	-1.133	0.696
C5	-1.133	-0.696
C6	1.133	-0.696
H7	2.063	1.252
H8	-2.063	1.252
H9	-2.063	-1.252
H10	2.063	-1.252

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.7899	1.3306	1.3306	2.3784	2.3784	2.0683	2.0683	3.3562	3.3562
N2	2.7899		2.3784	2.3784	1.3306	1.3306	3.3562	3.3562	2.0683	2.0683
C3	1.3306	2.3784		2.2652	2.6592	1.3930	1.0840	3.2439	3.7431	2.1595
C4	1.3306	2.3784	2.2652		1.3930	2.6592	3.2439	1.0840	2.1595	3.7431
C5	2.3784	1.3306	2.6592	1.3930		2.2652	3.7431	2.1595	1.0840	3.2439
C6	2.3784	1.3306	1.3930	2.6592	2.2652		2.1595	3.7431	3.2439	1.0840
H7	2.0683	3.3562	1.0840	3.2439	3.7431	2.1595		4.1268	4.8271	2.5041
H8	2.0683	3.3562	3.2439	1.0840	2.1595	3.7431	4.1268		2.5041	4.8271
H9	3.3562	2.0683	3.7431	2.1595	1.0840	3.2439	4.8271	2.5041		4.1268
H10	3.3562	2.0683	2.1595	3.7431	3.2439	1.0840	2.5041	4.8271	4.1268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.662	N1	C3	H7	117.506
N1	C4	C5	121.662	N1	C4	H8	117.506
N2	C5	C4	121.662	N2	C5	H9	117.506
N2	C6	C3	121.662	N2	C6	H10	117.506
C3	N1	C4	116.676	C3	C6	H10	120.832
C4	C5	H9	120.832	C5	N2	C6	116.676
C5	C4	H8	120.832	C6	C3	H7	120.832

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3LYPultrafine/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	-0.411
2	N	-0.411
3	C	-0.290
4	C	-0.290
5	C	-0.290
6	C	-0.290
7	H	0.495
8	H	0.495
9	H	0.495
10	H	0.495

<r²>	114.804
(<r²>)^1/2	10.715

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)