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	hartrees
Energy at 0K	-264.040388
Energy at 298.15K	-264.046266
HF Energy	-263.765617
Nuclear repulsion energy	208.342835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3230	3066	0.00
2	A_g	1640	1556	0.00
3	A_g	1273	1208	0.00
4	A_g	1045	992	0.00
5	A_g	609	578	0.00
6	A_u	987	937	0.00
7	A_u	350	333	0.00
8	B_1g	949	901	0.00
9	B_1u	3210	3047	8.68
10	B_1u	1535	1457	2.20
11	B_1u	1175	1115	4.01
12	B_1u	1038	985	36.47
13	B_2g	977	927	0.00
14	B_2g	768	729	0.00
15	B_2u	3225	3061	66.86
16	B_2u	1464	1390	32.01
17	B_2u	1266	1202	3.01
18	B_2u	1106	1050	12.05
19	B_3g	3210	3046	0.00
20	B_3g	1594	1513	0.00
21	B_3g	1396	1325	0.00
22	B_3g	722	685	0.00
23	B_3u	807	766	21.65
24	B_3u	432	410	22.57

Atom	y (Å)	z (Å)
N1	0.000	1.412
N2	0.000	-1.412
C3	1.134	0.698
C4	-1.134	0.698
C5	-1.134	-0.698
C6	1.134	-0.698
H7	2.066	1.256
H8	-2.066	1.256
H9	-2.066	-1.256
H10	2.066	-1.256

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8241	1.3399	1.3399	2.3953	2.3953	2.0718	2.0718	3.3745	3.3745
N2	2.8241		2.3953	2.3953	1.3399	1.3399	3.3745	3.3745	2.0718	2.0718
C3	1.3399	2.3953		2.2676	2.6628	1.3959	1.0865	3.2480	3.7492	2.1651
C4	1.3399	2.3953	2.2676		1.3959	2.6628	3.2480	1.0865	2.1651	3.7492
C5	2.3953	1.3399	2.6628	1.3959		2.2676	3.7492	2.1651	1.0865	3.2480
C6	2.3953	1.3399	1.3959	2.6628	2.2676		2.1651	3.7492	3.2480	1.0865
H7	2.0718	3.3745	1.0865	3.2480	3.7492	2.1651		4.1318	4.8357	2.5123
H8	2.0718	3.3745	3.2480	1.0865	2.1651	3.7492	4.1318		2.5123	4.8357
H9	3.3745	2.0718	3.7492	2.1651	1.0865	3.2480	4.8357	2.5123		4.1318
H10	3.3745	2.0718	2.1651	3.7492	3.2480	1.0865	2.5123	4.8357	4.1318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.203	N1	C3	H7	116.882
N1	C4	C5	122.203	N1	C4	H8	116.882
N2	C5	C4	122.203	N2	C5	H9	116.882
N2	C6	C3	122.203	N2	C6	H10	116.882
C3	N1	C4	115.594	C3	C6	H10	120.915
C4	C5	H9	120.915	C5	N2	C6	115.594
C5	C4	H8	120.915	C6	C3	H7	120.915

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B2PLYP/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	-0.416
2	N	-0.416
3	C	0.027
4	C	0.027
5	C	0.027
6	C	0.027
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.181

<r²>	115.244
(<r²>)^1/2	10.735

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)