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	hartrees
Energy at 0K	-263.996982
Energy at 298.15K	-264.002696
HF Energy	-263.996982
Nuclear repulsion energy	207.235317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3115	3064	0.00
2	A_g	1579	1553	0.00
3	A_g	1229	1209	0.00
4	A_g	1019	1002	0.00
5	A_g	586	577	0.00
6	A_u	950	934	0.00
7	A_u	311	306	0.00
8	B_1g	913	898	0.00
9	B_1u	3094	3043	12.05
10	B_1u	1479	1454	1.52
11	B_1u	1141	1122	4.62
12	B_1u	998	982	32.68
13	B_2g	946	930	0.00
14	B_2g	753	741	0.00
15	B_2u	3109	3057	85.13
16	B_2u	1414	1390	27.62
17	B_2u	1258	1237	0.30
18	B_2u	1068	1050	9.20
19	B_3g	3094	3043	0.00
20	B_3g	1544	1518	0.00
21	B_3g	1341	1319	0.00
22	B_3g	699	688	0.00
23	B_3u	772	759	21.08
24	B_3u	409	402	19.06

Atom	y (Å)	z (Å)
N1	0.000	1.412
N2	0.000	-1.412
C3	1.141	0.704
C4	-1.141	0.704
C5	-1.141	-0.704
C6	1.141	-0.704
H7	2.083	1.267
H8	-2.083	1.267
H9	-2.083	-1.267
H10	2.083	-1.267

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8247	1.3432	1.3432	2.4039	2.4039	2.0883	2.0883	3.3943	3.3943
N2	2.8247		2.4039	2.4039	1.3432	1.3432	3.3943	3.3943	2.0883	2.0883
C3	1.3432	2.4039		2.2818	2.6808	1.4070	1.0982	3.2731	3.7789	2.1846
C4	1.3432	2.4039	2.2818		1.4070	2.6808	3.2731	1.0982	2.1846	3.7789
C5	2.4039	1.3432	2.6808	1.4070		2.2818	3.7789	2.1846	1.0982	3.2731
C6	2.4039	1.3432	1.4070	2.6808	2.2818		2.1846	3.7789	3.2731	1.0982
H7	2.0883	3.3943	1.0982	3.2731	3.7789	2.1846		4.1666	4.8770	2.5348
H8	2.0883	3.3943	3.2731	1.0982	2.1846	3.7789	4.1666		2.5348	4.8770
H9	3.3943	2.0883	3.7789	2.1846	1.0982	3.2731	4.8770	2.5348		4.1666
H10	3.3943	2.0883	2.1846	3.7789	3.2731	1.0982	2.5348	4.8770	4.1666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.852	N1	C3	H7	117.254
N1	C4	C5	121.852	N1	C4	H8	117.254
N2	C5	C4	121.852	N2	C5	H9	117.254
N2	C6	C3	121.852	N2	C6	H10	117.254
C3	N1	C4	116.296	C3	C6	H10	120.894
C4	C5	H9	120.894	C5	N2	C6	116.296
C5	C4	H8	120.894	C6	C3	H7	120.894

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: PBEPBEultrafine/6-31G*

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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Number	Element	Mulliken
1	N	-0.352
2	N	-0.352
3	C	0.016
4	C	0.016
5	C	0.016
6	C	0.016
7	H	0.160
8	H	0.160
9	H	0.160
10	H	0.160

<r²>	116.121
(<r²>)^1/2	10.776

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)