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	hartrees
Energy at 0K	-44.735973
Energy at 298.15K	-44.741784
Nuclear repulsion energy	104.803616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3204	3067	0.00
2	A_g	1650	1580	0.00
3	A_g	1248	1195	0.00
4	A_g	1045	1000	0.00
5	A_g	586	561	0.00
6	A_u	997	954	0.00
7	A_u	339	325	0.00
8	B_1g	953	913	0.00
9	B_1u	3177	3041	4.48
10	B_1u	1502	1438	0.06
11	B_1u	1165	1115	14.76
12	B_1u	1010	967	23.12
13	B_2g	981	939	0.00
14	B_2g	763	730	0.00
15	B_2u	3195	3058	85.18
16	B_2u	1439	1377	43.20
17	B_2u	1289	1234	4.03
18	B_2u	1088	1041	4.67
19	B_3g	3170	3034	0.00
20	B_3g	1601	1532	0.00
21	B_3g	1346	1288	0.00
22	B_3g	689	659	0.00
23	B_3u	808	774	47.30
24	B_3u	417	399	19.50

Atom	y (Å)	z (Å)
N1	0.000	1.431
N2	0.000	-1.431
C3	1.134	0.711
C4	-1.134	0.711
C5	-1.134	-0.711
C6	1.134	-0.711
H7	2.080	1.265
H8	-2.080	1.265
H9	-2.080	-1.265
H10	2.080	-1.265

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8625	1.3433	1.3433	2.4239	2.4239	2.0863	2.0863	3.4052	3.4052
N2	2.8625		2.4239	2.4239	1.3433	1.3433	3.4052	3.4052	2.0863	2.0863
C3	1.3433	2.4239		2.2678	2.6768	1.4221	1.0962	3.2610	3.7726	2.1908
C4	1.3433	2.4239	2.2678		1.4221	2.6768	3.2610	1.0962	2.1908	3.7726
C5	2.4239	1.3433	2.6768	1.4221		2.2678	3.7726	2.1908	1.0962	3.2610
C6	2.4239	1.3433	1.4221	2.6768	2.2678		2.1908	3.7726	3.2610	1.0962
H7	2.0863	3.4052	1.0962	3.2610	3.7726	2.1908		4.1594	4.8685	2.5302
H8	2.0863	3.4052	3.2610	1.0962	2.1908	3.7726	4.1594		2.5302	4.8685
H9	3.4052	2.0863	3.7726	2.1908	1.0962	3.2610	4.8685	2.5302		4.1594
H10	3.4052	2.0863	2.1908	3.7726	3.2610	1.0962	2.5302	4.8685	4.1594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.423	N1	C3	H7	117.216
N1	C4	C5	122.423	N1	C4	H8	117.216
N2	C5	C4	122.423	N2	C5	H9	117.216
N2	C6	C3	122.423	N2	C6	H10	117.216
C3	N1	C4	115.154	C3	C6	H10	120.362
C4	C5	H9	120.362	C5	N2	C6	115.154
C5	C4	H8	120.362	C6	C3	H7	120.362

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B1B95/CEP-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	0.319
2	N	0.319
3	C	-0.419
4	C	-0.419
5	C	-0.419
6	C	-0.419
7	H	0.260
8	H	0.260
9	H	0.260
10	H	0.260

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)