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	hartrees
Energy at 0K	-262.773883
Energy at 298.15K	-262.780119
Nuclear repulsion energy	211.557709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3347	3047	0.00
2	A_g	1786	1626	0.00
3	A_g	1348	1228	0.00
4	A_g	1121	1020	0.00
5	A_g	655	596	0.00
6	A_u	1126	1025	0.00
7	A_u	423	385	0.00
8	B_1g	1044	950	0.00
9	B_1u	3323	3026	3.27
10	B_1u	1656	1508	0.69
11	B_1u	1252	1140	7.58
12	B_1u	1118	1017	37.94
13	B_2g	1104	1005	0.00
14	B_2g	841	766	0.00
15	B_2u	3341	3042	59.59
16	B_2u	1558	1419	45.18
17	B_2u	1187	1081	0.63
18	B_2u	1076	979	85.71
19	B_3g	3322	3024	0.00
20	B_3g	1744	1588	0.00
21	B_3g	1487	1354	0.00
22	B_3g	773	704	0.00
23	B_3u	896	815	37.71
24	B_3u	490	446	27.99

Atom	y (Å)	z (Å)
N1	0.000	1.381
N2	0.000	-1.381
C3	1.119	0.691
C4	-1.119	0.691
C5	-1.119	-0.691
C6	1.119	-0.691
H7	2.041	1.241
H8	-2.041	1.241
H9	-2.041	-1.241
H10	2.041	-1.241

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.7627	1.3148	1.3148	2.3556	2.3556	2.0460	2.0460	3.3232	3.3232
N2	2.7627		2.3556	2.3556	1.3148	1.3148	3.3232	3.3232	2.0460	2.0460
C3	1.3148	2.3556		2.2384	2.6311	1.3827	1.0734	3.2078	3.7044	2.1411
C4	1.3148	2.3556	2.2384		1.3827	2.6311	3.2078	1.0734	2.1411	3.7044
C5	2.3556	1.3148	2.6311	1.3827		2.2384	3.7044	2.1411	1.0734	3.2078
C6	2.3556	1.3148	1.3827	2.6311	2.2384		2.1411	3.7044	3.2078	1.0734
H7	2.0460	3.3232	1.0734	3.2078	3.7044	2.1411		4.0823	4.7777	2.4822
H8	2.0460	3.3232	3.2078	1.0734	2.1411	3.7044	4.0823		2.4822	4.7777
H9	3.3232	2.0460	3.7044	2.1411	1.0734	3.2078	4.7777	2.4822		4.0823
H10	3.3232	2.0460	2.1411	3.7044	3.2078	1.0734	2.4822	4.7777	4.0823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.654	N1	C3	H7	117.540
N1	C4	C5	121.654	N1	C4	H8	117.540
N2	C5	C4	121.654	N2	C5	H9	117.540
N2	C6	C3	121.654	N2	C6	H10	117.540
C3	N1	C4	116.692	C3	C6	H10	120.806
C4	C5	H9	120.806	C5	N2	C6	116.692
C5	C4	H8	120.806	C6	C3	H7	120.806

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: HF/aug-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
1	N	-0.397
2	N	-0.397
3	C	-0.403
4	C	-0.403
5	C	-0.403
6	C	-0.403
7	H	0.602
8	H	0.602
9	H	0.602
10	H	0.602

<r²>	112.862
(<r²>)^1/2	10.624

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)