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	hartrees
Energy at 0K	-264.009305
Energy at 298.15K	-264.015202
HF Energy	-264.009305
Nuclear repulsion energy	209.105061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3224	3064	0.00
2	A_g	1663	1580	0.00
3	A_g	1272	1209	0.00
4	A_g	1064	1011	0.00
5	A_g	605	575	0.00
6	A_u	1003	953	0.00
7	A_u	350	332	0.00
8	B_1g	953	906	0.00
9	B_1u	3203	3043	7.77
10	B_1u	1542	1465	1.50
11	B_1u	1185	1126	7.31
12	B_1u	1037	986	34.86
13	B_2g	993	944	0.00
14	B_2g	782	743	0.00
15	B_2u	3218	3058	67.07
16	B_2u	1465	1393	34.79
17	B_2u	1284	1220	2.69
18	B_2u	1110	1055	10.33
19	B_3g	3202	3043	0.00
20	B_3g	1633	1552	0.00
21	B_3g	1387	1318	0.00
22	B_3g	724	688	0.00
23	B_3u	808	768	24.21
24	B_3u	434	412	22.07

Atom	y (Å)	z (Å)
N1	0.000	1.405
N2	0.000	-1.405
C3	1.128	0.697
C4	-1.128	0.697
C5	-1.128	-0.697
C6	1.128	-0.697
H7	2.063	1.255
H8	-2.063	1.255
H9	-2.063	-1.255
H10	2.063	-1.255

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8110	1.3325	1.3325	2.3859	2.3859	2.0680	2.0680	3.3666	3.3666
N2	2.8110		2.3859	2.3859	1.3325	1.3325	3.3666	3.3666	2.0680	2.0680
C3	1.3325	2.3859		2.2569	2.6524	1.3935	1.0884	3.2396	3.7408	2.1641
C4	1.3325	2.3859	2.2569		1.3935	2.6524	3.2396	1.0884	2.1641	3.7408
C5	2.3859	1.3325	2.6524	1.3935		2.2569	3.7408	2.1641	1.0884	3.2396
C6	2.3859	1.3325	1.3935	2.6524	2.2569		2.1641	3.7408	3.2396	1.0884
H7	2.0680	3.3666	1.0884	3.2396	3.7408	2.1641		4.1252	4.8291	2.5107
H8	2.0680	3.3666	3.2396	1.0884	2.1641	3.7408	4.1252		2.5107	4.8291
H9	3.3666	2.0680	3.7408	2.1641	1.0884	3.2396	4.8291	2.5107		4.1252
H10	3.3666	2.0680	2.1641	3.7408	3.2396	1.0884	2.5107	4.8291	4.1252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.131	N1	C3	H7	116.989
N1	C4	C5	122.131	N1	C4	H8	116.989
N2	C5	C4	122.131	N2	C5	H9	116.989
N2	C6	C3	122.131	N2	C6	H10	116.989
C3	N1	C4	115.737	C3	C6	H10	120.879
C4	C5	H9	120.879	C5	N2	C6	115.737
C5	C4	H8	120.879	C6	C3	H7	120.879

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: PBE1PBE/6-31G*

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	-0.387
2	N	-0.387
3	C	0.004
4	C	0.004
5	C	0.004
6	C	0.004
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.189

<r²>	114.400
(<r²>)^1/2	10.696

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)