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	hartrees
Energy at 0K	-262.845122
Energy at 298.15K	-262.851083
Nuclear repulsion energy	207.353196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3105	0.00
2	A_g	1562	1507	0.00
3	A_g	1270	1225	0.00
4	A_g	1024	988	0.00
5	A_g	629	607	0.00
6	A_u	1049	1012	0.00
7	A_u	350	337	0.00
8	B_1g	974	940	0.00
9	B_1u	3193	3081	12.58
10	B_1u	1510	1457	16.30
11	B_1u	1164	1124	0.01
12	B_1u	1014	978	29.74
13	B_2g	1047	1010	0.00
14	B_2g	807	778	0.00
15	B_2u	3208	3096	56.11
16	B_2u	1446	1396	26.24
17	B_2u	1166	1125	2.95
18	B_2u	1080	1042	9.60
19	B_3g	3190	3078	0.00
20	B_3g	1513	1460	0.00
21	B_3g	1402	1352	0.00
22	B_3g	733	707	0.00
23	B_3u	831	802	34.72
24	B_3u	451	435	22.35

Atom	y (Å)	z (Å)
N1	0.000	1.408
N2	0.000	-1.408
C3	1.149	0.697
C4	-1.149	0.697
C5	-1.149	-0.697
C6	1.149	-0.697
H7	2.079	1.254
H8	-2.079	1.254
H9	-2.079	-1.254
H10	2.079	-1.254

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8164	1.3516	1.3516	2.3986	2.3986	2.0848	2.0848	3.3775	3.3775
N2	2.8164		2.3986	2.3986	1.3516	1.3516	3.3775	3.3775	2.0848	2.0848
C3	1.3516	2.3986		2.2988	2.6885	1.3940	1.0835	3.2761	3.7720	2.1608
C4	1.3516	2.3986	2.2988		1.3940	2.6885	3.2761	1.0835	2.1608	3.7720
C5	2.3986	1.3516	2.6885	1.3940		2.2988	3.7720	2.1608	1.0835	3.2761
C6	2.3986	1.3516	1.3940	2.6885	2.2988		2.1608	3.7720	3.2761	1.0835
H7	2.0848	3.3775	1.0835	3.2761	3.7720	2.1608		4.1581	4.8554	2.5071
H8	2.0848	3.3775	3.2761	1.0835	2.1608	3.7720	4.1581		2.5071	4.8554
H9	3.3775	2.0848	3.7720	2.1608	1.0835	3.2761	4.8554	2.5071		4.1581
H10	3.3775	2.0848	2.1608	3.7720	3.2761	1.0835	2.5071	4.8554	4.1581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.748	N1	C3	H7	117.346
N1	C4	C5	121.748	N1	C4	H8	117.346
N2	C5	C4	121.748	N2	C5	H9	117.346
N2	C6	C3	121.748	N2	C6	H10	117.346
C3	N1	C4	116.505	C3	C6	H10	120.907
C4	C5	H9	120.907	C5	N2	C6	116.505
C5	C4	H8	120.907	C6	C3	H7	120.907

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3LYP/3-21G

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	ESP
1	N	-0.491	-0.433
2	N	-0.491	-0.433
3	C	0.026	0.163
4	C	0.026	0.163
5	C	0.026	0.163
6	C	0.026	0.163
7	H	0.220	0.053
8	H	0.220	0.053
9	H	0.220	0.053
10	H	0.220	0.053

<r²>	116.293
(<r²>)^1/2	10.784

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)