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	hartrees
Energy at 0K	-264.333453
Energy at 298.15K	-264.339290
HF Energy	-264.333453
Nuclear repulsion energy	208.174575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3199	3070	0.00
2	A_g	1629	1563	0.00
3	A_g	1265	1214	0.00
4	A_g	1039	997	0.00
5	A_g	596	572	0.00
6	A_u	989	949	0.00
7	A_u	336	322	0.00
8	B_1g	947	909	0.00
9	B_1u	3177	3048	13.83
10	B_1u	1528	1466	1.17
11	B_1u	1169	1121	4.84
12	B_1u	1026	984	35.05
13	B_2g	982	942	0.00
14	B_2g	770	739	0.00
15	B_2u	3193	3063	88.96
16	B_2u	1454	1395	30.15
17	B_2u	1256	1205	1.68
18	B_2u	1096	1052	10.79
19	B_3g	3177	3048	0.00
20	B_3g	1583	1519	0.00
21	B_3g	1387	1331	0.00
22	B_3g	713	684	0.00
23	B_3u	802	769	22.58
24	B_3u	425	408	21.30

Atom	y (Å)	z (Å)
N1	0.000	1.407
N2	0.000	-1.407
C3	1.137	0.701
C4	-1.137	0.701
C5	-1.137	-0.701
C6	1.137	-0.701
H7	2.071	1.261
H8	-2.071	1.261
H9	-2.071	-1.261
H10	2.071	-1.261

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8142	1.3385	1.3385	2.3947	2.3947	2.0757	2.0757	3.3774	3.3774
N2	2.8142		2.3947	2.3947	1.3385	1.3385	3.3774	3.3774	2.0757	2.0757
C3	1.3385	2.3947		2.2737	2.6707	1.4011	1.0891	3.2560	3.7597	2.1725
C4	1.3385	2.3947	2.2737		1.4011	2.6707	3.2560	1.0891	2.1725	3.7597
C5	2.3947	1.3385	2.6707	1.4011		2.2737	3.7597	2.1725	1.0891	3.2560
C6	2.3947	1.3385	1.4011	2.6707	2.2737		2.1725	3.7597	3.2560	1.0891
H7	2.0757	3.3774	1.0891	3.2560	3.7597	2.1725		4.1411	4.8488	2.5222
H8	2.0757	3.3774	3.2560	1.0891	2.1725	3.7597	4.1411		2.5222	4.8488
H9	3.3774	2.0757	3.7597	2.1725	1.0891	3.2560	4.8488	2.5222		4.1411
H10	3.3774	2.0757	2.1725	3.7597	3.2560	1.0891	2.5222	4.8488	4.1411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.862	N1	C3	H7	117.158
N1	C4	C5	121.862	N1	C4	H8	117.158
N2	C5	C4	121.862	N2	C5	H9	117.158
N2	C6	C3	121.862	N2	C6	H10	117.158
C3	N1	C4	116.276	C3	C6	H10	120.980
C4	C5	H9	120.980	C5	N2	C6	116.276
C5	C4	H8	120.980	C6	C3	H7	120.980

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: TPSSh/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	-0.392
2	N	-0.392
3	C	0.018
4	C	0.018
5	C	0.018
6	C	0.018
7	H	0.178
8	H	0.178
9	H	0.178
10	H	0.178

<r²>	115.217
(<r²>)^1/2	10.734

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)