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	hartrees
Energy at 0K	-264.266859
Energy at 298.15K	-264.272751
Nuclear repulsion energy	209.221166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3184	3065	0.00
2	A_g	1637	1576	0.00
3	A_g	1259	1212	0.00
4	A_g	1049	1010	0.00
5	A_g	606	584	0.00
6	A_u	998	961	0.00
7	A_u	344	331	0.00
8	B_1g	945	910	0.00
9	B_1u	3162	3044	8.21
10	B_1u	1524	1467	0.99
11	B_1u	1173	1130	8.43
12	B_1u	1036	997	36.74
13	B_2g	987	950	0.00
14	B_2g	781	752	0.00
15	B_2u	3177	3059	86.86
16	B_2u	1451	1397	36.17
17	B_2u	1249	1202	2.74
18	B_2u	1095	1054	8.65
19	B_3g	3161	3043	0.00
20	B_3g	1600	1540	0.00
21	B_3g	1377	1325	0.00
22	B_3g	721	694	0.00
23	B_3u	800	771	34.58
24	B_3u	431	415	21.58

Atom	y (Å)	z (Å)
N1	0.000	1.404
N2	0.000	-1.404
C3	1.128	0.696
C4	-1.128	0.696
C5	-1.128	-0.696
C6	1.128	-0.696
H7	2.060	1.257
H8	-2.060	1.257
H9	-2.060	-1.257
H10	2.060	-1.257

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8075	1.3319	1.3319	2.3840	2.3840	2.0657	2.0657	3.3653	3.3653
N2	2.8075		2.3840	2.3840	1.3319	1.3319	3.3653	3.3653	2.0657	2.0657
C3	1.3319	2.3840		2.2570	2.6519	1.3924	1.0877	3.2379	3.7396	2.1641
C4	1.3319	2.3840	2.2570		1.3924	2.6519	3.2379	1.0877	2.1641	3.7396
C5	2.3840	1.3319	2.6519	1.3924		2.2570	3.7396	2.1641	1.0877	3.2379
C6	2.3840	1.3319	1.3924	2.6519	2.2570		2.1641	3.7396	3.2379	1.0877
H7	2.0657	3.3653	1.0877	3.2379	3.7396	2.1641		4.1210	4.8272	2.5139
H8	2.0657	3.3653	3.2379	1.0877	2.1641	3.7396	4.1210		2.5139	4.8272
H9	3.3653	2.0657	3.7396	2.1641	1.0877	3.2379	4.8272	2.5139		4.1210
H10	3.3653	2.0657	2.1641	3.7396	3.2379	1.0877	2.5139	4.8272	4.1210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.088	N1	C3	H7	116.880
N1	C4	C5	122.088	N1	C4	H8	116.880
N2	C5	C4	122.088	N2	C5	H9	116.880
N2	C6	C3	122.088	N2	C6	H10	116.880
C3	N1	C4	115.825	C3	C6	H10	121.033
C4	C5	H9	121.033	C5	N2	C6	115.825
C5	C4	H8	121.033	C6	C3	H7	121.033

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3PW91/6-311G*

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	-0.261
2	N	-0.261
3	C	-0.090
4	C	-0.090
5	C	-0.090
6	C	-0.090
7	H	0.220
8	H	0.220
9	H	0.220
10	H	0.220

<r²>	114.493
(<r²>)^1/2	10.700

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)