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	hartrees
Energy at 0K	-264.248678
Energy at 298.15K	-264.254583
Nuclear repulsion energy	209.177937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3230	3063	0.00
2	A_g	1663	1577	0.00
3	A_g	1275	1209	0.00
4	A_g	1064	1009	0.00
5	A_g	607	576	0.00
6	A_u	1006	954	0.00
7	A_u	351	333	0.00
8	B_1g	955	906	0.00
9	B_1u	3208	3042	8.31
10	B_1u	1545	1465	1.41
11	B_1u	1186	1125	7.16
12	B_1u	1039	985	35.17
13	B_2g	996	944	0.00
14	B_2g	782	742	0.00
15	B_2u	3223	3057	69.53
16	B_2u	1469	1393	34.59
17	B_2u	1279	1213	2.88
18	B_2u	1112	1054	10.54
19	B_3g	3208	3042	0.00
20	B_3g	1631	1547	0.00
21	B_3g	1392	1320	0.00
22	B_3g	725	688	0.00
23	B_3u	811	769	24.15
24	B_3u	435	413	22.26

Atom	y (Å)	z (Å)
N1	0.000	1.405
N2	0.000	-1.405
C3	1.129	0.697
C4	-1.129	0.697
C5	-1.129	-0.697
C6	1.129	-0.697
H7	2.061	1.255
H8	-2.061	1.255
H9	-2.061	-1.255
H10	2.061	-1.255

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8093	1.3323	1.3323	2.3850	2.3850	2.0667	2.0667	3.3646	3.3646
N2	2.8093		2.3850	2.3850	1.3323	1.3323	3.3646	3.3646	2.0667	2.0667
C3	1.3323	2.3850		2.2570	2.6523	1.3930	1.0869	3.2382	3.7392	2.1626
C4	1.3323	2.3850	2.2570		1.3930	2.6523	3.2382	1.0869	2.1626	3.7392
C5	2.3850	1.3323	2.6523	1.3930		2.2570	3.7392	2.1626	1.0869	3.2382
C6	2.3850	1.3323	1.3930	2.6523	2.2570		2.1626	3.7392	3.2382	1.0869
H7	2.0667	3.3646	1.0869	3.2382	3.7392	2.1626		4.1224	4.8261	2.5093
H8	2.0667	3.3646	3.2382	1.0869	2.1626	3.7392	4.1224		2.5093	4.8261
H9	3.3646	2.0667	3.7392	2.1626	1.0869	3.2382	4.8261	2.5093		4.1224
H10	3.3646	2.0667	2.1626	3.7392	3.2382	1.0869	2.5093	4.8261	4.1224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.108	N1	C3	H7	116.994
N1	C4	C5	122.108	N1	C4	H8	116.994
N2	C5	C4	122.108	N2	C5	H9	116.994
N2	C6	C3	122.108	N2	C6	H10	116.994
C3	N1	C4	115.783	C3	C6	H10	120.897
C4	C5	H9	120.897	C5	N2	C6	115.783
C5	C4	H8	120.897	C6	C3	H7	120.897

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: mPW1PW91/6-31G*

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	0.007
4	C	0.007
5	C	0.007
6	C	0.007
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.189

<r²>	114.290
(<r²>)^1/2	10.691

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)