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	hartrees
Energy at 0K	-264.409482
Energy at 298.15K	-264.415417
Nuclear repulsion energy	209.367148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3169	3063	0.00
2	A_g	1617	1563	0.00
3	A_g	1255	1213	0.00
4	A_g	1042	1008	0.00
5	A_g	613	592	0.00
6	A_u	1012	978	0.00
7	A_u	352	340	0.00
8	B_1g	950	918	0.00
9	B_1u	3148	3043	5.22
10	B_1u	1519	1468	1.21
11	B_1u	1167	1128	4.72
12	B_1u	1037	1003	38.79
13	B_2g	999	966	0.00
14	B_2g	784	758	0.00
15	B_2u	3163	3057	71.70
16	B_2u	1446	1398	31.43
17	B_2u	1217	1176	3.75
18	B_2u	1092	1055	12.09
19	B_3g	3147	3042	0.00
20	B_3g	1580	1527	0.00
21	B_3g	1379	1333	0.00
22	B_3g	721	697	0.00
23	B_3u	809	782	28.20
24	B_3u	437	422	22.81

Atom	y (Å)	z (Å)
N1	0.000	1.400
N2	0.000	-1.400
C3	1.130	0.695
C4	-1.130	0.695
C5	-1.130	-0.695
C6	1.130	-0.695
H7	2.060	1.251
H8	-2.060	1.251
H9	-2.060	-1.251
H10	2.060	-1.251

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8005	1.3318	1.3318	2.3809	2.3809	2.0659	2.0659	3.3581	3.3581
N2	2.8005		2.3809	2.3809	1.3318	1.3318	3.3581	3.3581	2.0659	2.0659
C3	1.3318	2.3809		2.2600	2.6537	1.3909	1.0839	3.2386	3.7376	2.1578
C4	1.3318	2.3809	2.2600		1.3909	2.6537	3.2386	1.0839	2.1578	3.7376
C5	2.3809	1.3318	2.6537	1.3909		2.2600	3.7376	2.1578	1.0839	3.2386
C6	2.3809	1.3318	1.3909	2.6537	2.2600		2.1578	3.7376	3.2386	1.0839
H7	2.0659	3.3581	1.0839	3.2386	3.7376	2.1578		4.1210	4.8214	2.5028
H8	2.0659	3.3581	3.2386	1.0839	2.1578	3.7376	4.1210		2.5028	4.8214
H9	3.3581	2.0659	3.7376	2.1578	1.0839	3.2386	4.8214	2.5028		4.1210
H10	3.3581	2.0659	2.1578	3.7376	3.2386	1.0839	2.5028	4.8214	4.1210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.953	N1	C3	H7	117.191
N1	C4	C5	121.953	N1	C4	H8	117.191
N2	C5	C4	121.953	N2	C5	H9	117.191
N2	C6	C3	121.953	N2	C6	H10	117.191
C3	N1	C4	116.094	C3	C6	H10	120.856
C4	C5	H9	120.856	C5	N2	C6	116.094
C5	C4	H8	120.856	C6	C3	H7	120.856

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3LYP/cc-pVTZ

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	-0.153	-0.433
2	N	-0.153	-0.433
3	C	-0.053	0.174
4	C	-0.053	0.174
5	C	-0.053	0.174
6	C	-0.053	0.174
7	H	0.130	0.043
8	H	0.130	0.043
9	H	0.130	0.043
10	H	0.130	0.043

<r²>	114.583
(<r²>)^1/2	10.704

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)