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	hartrees
Energy at 0K	-264.267701
Energy at 298.15K	-264.273625
Nuclear repulsion energy	208.901891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3208	3074	0.00
2	A_g	1661	1592	0.00
3	A_g	1256	1204	0.00
4	A_g	1061	1017	0.00
5	A_g	605	580	0.00
6	A_u	1009	967	0.00
7	A_u	350	335	0.00
8	B_1g	950	911	0.00
9	B_1u	3186	3053	5.50
10	B_1u	1525	1461	0.87
11	B_1u	1176	1127	7.75
12	B_1u	1037	994	37.35
13	B_2g	996	954	0.00
14	B_2g	783	751	0.00
15	B_2u	3202	3069	60.05
16	B_2u	1449	1388	36.14
17	B_2u	1279	1226	3.14
18	B_2u	1101	1055	7.65
19	B_3g	3186	3053	0.00
20	B_3g	1623	1555	0.00
21	B_3g	1362	1306	0.00
22	B_3g	720	690	0.00
23	B_3u	808	775	25.28
24	B_3u	430	412	19.62

Atom	y (Å)	z (Å)
N1	0.000	1.409
N2	0.000	-1.409
C3	1.128	0.697
C4	-1.128	0.697
C5	-1.128	-0.697
C6	1.128	-0.697
H7	2.067	1.257
H8	-2.067	1.257
H9	-2.067	-1.257
H10	2.067	-1.257

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8171	1.3334	1.3334	2.3887	2.3887	2.0727	2.0727	3.3728	3.3728
N2	2.8171		2.3887	2.3887	1.3334	1.3334	3.3728	3.3728	2.0727	2.0727
C3	1.3334	2.3887		2.2555	2.6517	1.3943	1.0933	3.2435	3.7449	2.1678
C4	1.3334	2.3887	2.2555		1.3943	2.6517	3.2435	1.0933	2.1678	3.7449
C5	2.3887	1.3334	2.6517	1.3943		2.2555	3.7449	2.1678	1.0933	3.2435
C6	2.3887	1.3334	1.3943	2.6517	2.2555		2.1678	3.7449	3.2435	1.0933
H7	2.0727	3.3728	1.0933	3.2435	3.7449	2.1678		4.1343	4.8382	2.5131
H8	2.0727	3.3728	3.2435	1.0933	2.1678	3.7449	4.1343		2.5131	4.8382
H9	3.3728	2.0727	3.7449	2.1678	1.0933	3.2435	4.8382	2.5131		4.1343
H10	3.3728	2.0727	2.1678	3.7449	3.2435	1.0933	2.5131	4.8382	4.1343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.244	N1	C3	H7	116.984
N1	C4	C5	122.244	N1	C4	H8	116.984
N2	C5	C4	122.244	N2	C5	H9	116.984
N2	C6	C3	122.244	N2	C6	H10	116.984
C3	N1	C4	115.512	C3	C6	H10	120.772
C4	C5	H9	120.772	C5	N2	C6	115.512
C5	C4	H8	120.772	C6	C3	H7	120.772

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.191
2	N	-0.191
3	C	0.063
4	C	0.063
5	C	0.063
6	C	0.063
7	H	0.032
8	H	0.032
9	H	0.032
10	H	0.032

<r²>	114.635
(<r²>)^1/2	10.707

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)