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	hartrees
Energy at 0K	-44.646834
Energy at 298.15K	-44.652670
Nuclear repulsion energy	103.960302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3246	3108	0.00
2	A_g	1592	1524	0.00
3	A_g	1249	1196	0.00
4	A_g	1017	973	0.00
5	A_g	591	566	0.00
6	A_u	1001	959	0.00
7	A_u	336	322	0.00
8	B_1g	962	921	0.00
9	B_1u	3216	3079	3.32
10	B_1u	1467	1404	8.32
11	B_1u	1136	1088	7.82
12	B_1u	999	957	19.10
13	B_2g	991	949	0.00
14	B_2g	773	740	0.00
15	B_2u	3236	3098	84.33
16	B_2u	1429	1368	48.03
17	B_2u	1263	1209	4.63
18	B_2u	1088	1042	3.36
19	B_3g	3207	3071	0.00
20	B_3g	1567	1500	0.00
21	B_3g	1358	1300	0.00
22	B_3g	692	663	0.00
23	B_3u	820	785	55.47
24	B_3u	432	413	26.37

Atom	y (Å)	z (Å)
N1	0.000	1.435
N2	0.000	-1.435
C3	1.154	0.713
C4	-1.154	0.713
C5	-1.154	-0.713
C6	1.154	-0.713
H7	2.091	1.274
H8	-2.091	1.274
H9	-2.091	-1.274
H10	2.091	-1.274

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8697	1.3608	1.3608	2.4384	2.4384	2.0970	2.0970	3.4216	3.4216
N2	2.8697		2.4384	2.4384	1.3608	1.3608	3.4216	3.4216	2.0970	2.0970
C3	1.3608	2.4384		2.3076	2.7130	1.4266	1.0918	3.2927	3.8047	2.1968
C4	1.3608	2.4384	2.3076		1.4266	2.7130	3.2927	1.0918	2.1968	3.8047
C5	2.4384	1.3608	2.7130	1.4266		2.3076	3.8047	2.1968	1.0918	3.2927
C6	2.4384	1.3608	1.4266	2.7130	2.3076		2.1968	3.8047	3.2927	1.0918
H7	2.0970	3.4216	1.0918	3.2927	3.8047	2.1968		4.1816	4.8964	2.5473
H8	2.0970	3.4216	3.2927	1.0918	2.1968	3.8047	4.1816		2.5473	4.8964
H9	3.4216	2.0970	3.8047	2.1968	1.0918	3.2927	4.8964	2.5473		4.1816
H10	3.4216	2.0970	2.1968	3.8047	3.2927	1.0918	2.5473	4.8964	4.1816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.020	N1	C3	H7	117.100
N1	C4	C5	122.020	N1	C4	H8	117.100
N2	C5	C4	122.020	N2	C5	H9	117.100
N2	C6	C3	122.020	N2	C6	H10	117.100
C3	N1	C4	115.961	C3	C6	H10	120.880
C4	C5	H9	120.880	C5	N2	C6	115.961
C5	C4	H8	120.880	C6	C3	H7	120.880

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	0.273
2	N	0.273
3	C	-0.393
4	C	-0.393
5	C	-0.393
6	C	-0.393
7	H	0.257
8	H	0.257
9	H	0.257
10	H	0.257

<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)