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	hartrees
Energy at 0K	-264.094174
Energy at 298.15K	-264.099925
HF Energy	-264.094174
Nuclear repulsion energy	208.118578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3093	3055	0.00
2	A_g	1563	1544	0.00
3	A_g	1217	1202	0.00
4	A_g	1016	1004	0.00
5	A_g	589	582	0.00
6	A_u	968	956	0.00
7	A_u	311	307	0.00
8	B_1g	916	904	0.00
9	B_1u	3072	3035	5.54
10	B_1u	1466	1448	0.97
11	B_1u	1136	1122	5.01
12	B_1u	1001	989	33.59
13	B_2g	959	948	0.00
14	B_2g	760	751	0.00
15	B_2u	3087	3049	76.80
16	B_2u	1400	1383	28.81
17	B_2u	1236	1221	1.02
18	B_2u	1060	1047	9.44
19	B_3g	3072	3034	0.00
20	B_3g	1533	1515	0.00
21	B_3g	1329	1313	0.00
22	B_3g	697	689	0.00
23	B_3u	773	764	28.34
24	B_3u	409	404	20.87

Atom	y (Å)	z (Å)
N1	0.000	1.404
N2	0.000	-1.404
C3	1.137	0.700
C4	-1.137	0.700
C5	-1.137	-0.700
C6	1.137	-0.700
H7	2.076	1.261
H8	-2.076	1.261
H9	-2.076	-1.261
H10	2.076	-1.261

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8081	1.3374	1.3374	2.3919	2.3919	2.0812	2.0812	3.3785	3.3785
N2	2.8081		2.3919	2.3919	1.3374	1.3374	3.3785	3.3785	2.0812	2.0812
C3	1.3374	2.3919		2.2745	2.6711	1.4005	1.0938	3.2621	3.7648	2.1747
C4	1.3374	2.3919	2.2745		1.4005	2.6711	3.2621	1.0938	2.1747	3.7648
C5	2.3919	1.3374	2.6711	1.4005		2.2745	3.7648	2.1747	1.0938	3.2621
C6	2.3919	1.3374	1.4005	2.6711	2.2745		2.1747	3.7648	3.2621	1.0938
H7	2.0812	3.3785	1.0938	3.2621	3.7648	2.1747		4.1525	4.8586	2.5225
H8	2.0812	3.3785	3.2621	1.0938	2.1747	3.7648	4.1525		2.5225	4.8586
H9	3.3785	2.0812	3.7648	2.1747	1.0938	3.2621	4.8586	2.5225		4.1525
H10	3.3785	2.0812	2.1747	3.7648	3.2621	1.0938	2.5225	4.8586	4.1525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.751	N1	C3	H7	117.394
N1	C4	C5	121.751	N1	C4	H8	117.394
N2	C5	C4	121.751	N2	C5	H9	117.394
N2	C6	C3	121.751	N2	C6	H10	117.394
C3	N1	C4	116.497	C3	C6	H10	120.854
C4	C5	H9	120.854	C5	N2	C6	116.497
C5	C4	H8	120.854	C6	C3	H7	120.854

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: PBEPBE/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	-0.171
2	N	-0.171
3	C	-0.022
4	C	-0.022
5	C	-0.022
6	C	-0.022
7	H	0.108
8	H	0.108
9	H	0.108
10	H	0.108

<r²>	115.778
(<r²>)^1/2	10.760

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)