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	hartrees
Energy at 0K	-264.213622
Energy at 298.15K	-264.219495
Nuclear repulsion energy	208.801534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3207	3068	0.00
2	A_g	1646	1575	0.00
3	A_g	1267	1212	0.00
4	A_g	1055	1009	0.00
5	A_g	604	578	0.00
6	A_u	995	952	0.00
7	A_u	345	330	0.00
8	B_1g	947	906	0.00
9	B_1u	3185	3047	9.49
10	B_1u	1533	1467	1.46
11	B_1u	1178	1127	6.52
12	B_1u	1032	987	35.22
13	B_2g	987	944	0.00
14	B_2g	777	743	0.00
15	B_2u	3200	3062	74.98
16	B_2u	1459	1396	33.20
17	B_2u	1272	1217	2.16
18	B_2u	1104	1056	10.42
19	B_3g	3185	3047	0.00
20	B_3g	1613	1543	0.00
21	B_3g	1384	1324	0.00
22	B_3g	721	690	0.00
23	B_3u	804	769	23.59
24	B_3u	431	412	21.84

Atom	y (Å)	z (Å)
N1	0.000	1.408
N2	0.000	-1.408
C3	1.130	0.698
C4	-1.130	0.698
C5	-1.130	-0.698
C6	1.130	-0.698
H7	2.065	1.257
H8	-2.065	1.257
H9	-2.065	-1.257
H10	2.065	-1.257

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8150	1.3350	1.3350	2.3894	2.3894	2.0702	2.0702	3.3706	3.3706
N2	2.8150		2.3894	2.3894	1.3350	1.3350	3.3706	3.3706	2.0702	2.0702
C3	1.3350	2.3894		2.2610	2.6567	1.3950	1.0888	3.2437	3.7454	2.1660
C4	1.3350	2.3894	2.2610		1.3950	2.6567	3.2437	1.0888	2.1660	3.7454
C5	2.3894	1.3350	2.6567	1.3950		2.2610	3.7454	2.1660	1.0888	3.2437
C6	2.3894	1.3350	1.3950	2.6567	2.2610		2.1660	3.7454	3.2437	1.0888
H7	2.0702	3.3706	1.0888	3.2437	3.7454	2.1660		4.1294	4.8342	2.5134
H8	2.0702	3.3706	3.2437	1.0888	2.1660	3.7454	4.1294		2.5134	4.8342
H9	3.3706	2.0702	3.7454	2.1660	1.0888	3.2437	4.8342	2.5134		4.1294
H10	3.3706	2.0702	2.1660	3.7454	3.2437	1.0888	2.5134	4.8342	4.1294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.131	N1	C3	H7	116.966
N1	C4	C5	122.131	N1	C4	H8	116.966
N2	C5	C4	122.131	N2	C5	H9	116.966
N2	C6	C3	122.131	N2	C6	H10	116.966
C3	N1	C4	115.738	C3	C6	H10	120.903
C4	C5	H9	120.903	C5	N2	C6	115.738
C5	C4	H8	120.903	C6	C3	H7	120.903

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3PW91/6-31G*

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	ESP
1	N	-0.386	-0.421
2	N	-0.386	-0.421
3	C	0.010	0.158
4	C	0.010	0.158
5	C	0.010	0.158
6	C	0.010	0.158
7	H	0.183	0.053
8	H	0.183	0.053
9	H	0.183	0.053
10	H	0.183	0.053

<r²>	114.628
(<r²>)^1/2	10.706

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)