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	hartrees
Energy at 0K	-264.418740
Energy at 298.15K	-264.424662
HF Energy	-264.418740
Nuclear repulsion energy	209.381606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3174	3055	0.00
2	A_g	1616	1555	0.00
3	A_g	1255	1208	0.00
4	A_g	1043	1004	0.00
5	A_g	613	590	0.00
6	A_u	1012	975	0.00
7	A_u	352	339	0.00
8	B_1g	950	914	0.00
9	B_1u	3154	3036	4.03
10	B_1u	1520	1463	0.81
11	B_1u	1168	1124	5.12
12	B_1u	1038	999	37.63
13	B_2g	1000	963	0.00
14	B_2g	783	754	0.00
15	B_2u	3168	3049	66.98
16	B_2u	1447	1393	31.46
17	B_2u	1219	1174	4.05
18	B_2u	1092	1051	12.20
19	B_3g	3152	3034	0.00
20	B_3g	1582	1523	0.00
21	B_3g	1379	1328	0.00
22	B_3g	722	695	0.00
23	B_3u	808	777	29.41
24	B_3u	436	420	23.44

Atom	y (Å)	z (Å)
N1	0.000	1.395
N2	0.000	-1.395
C3	1.132	0.697
C4	-1.132	0.697
C5	-1.132	-0.697
C6	1.132	-0.697
H7	2.064	1.252
H8	-2.064	1.252
H9	-2.064	-1.252
H10	2.064	-1.252

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.7899	1.3304	1.3304	2.3784	2.3784	2.0685	2.0685	3.3566	3.3566
N2	2.7899		2.3784	2.3784	1.3304	1.3304	3.3566	3.3566	2.0685	2.0685
C3	1.3304	2.3784		2.2647	2.6589	1.3931	1.0845	3.2439	3.7433	2.1600
C4	1.3304	2.3784	2.2647		1.3931	2.6589	3.2439	1.0845	2.1600	3.7433
C5	2.3784	1.3304	2.6589	1.3931		2.2647	3.7433	2.1600	1.0845	3.2439
C6	2.3784	1.3304	1.3931	2.6589	2.2647		2.1600	3.7433	3.2439	1.0845
H7	2.0685	3.3566	1.0845	3.2439	3.7433	2.1600		4.1271	4.8278	2.5048
H8	2.0685	3.3566	3.2439	1.0845	2.1600	3.7433	4.1271		2.5048	4.8278
H9	3.3566	2.0685	3.7433	2.1600	1.0845	3.2439	4.8278	2.5048		4.1271
H10	3.3566	2.0685	2.1600	3.7433	3.2439	1.0845	2.5048	4.8278	4.1271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.664	N1	C3	H7	117.502
N1	C4	C5	121.664	N1	C4	H8	117.502
N2	C5	C4	121.664	N2	C5	H9	117.502
N2	C6	C3	121.664	N2	C6	H10	117.502
C3	N1	C4	116.671	C3	C6	H10	120.834
C4	C5	H9	120.834	C5	N2	C6	116.671
C5	C4	H8	120.834	C6	C3	H7	120.834

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3LYP/Def2TZVPP

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	-0.218
2	N	-0.218
3	C	-0.019
4	C	-0.019
5	C	-0.019
6	C	-0.019
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.128

<r²>	114.696
(<r²>)^1/2	10.710

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)