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	hartrees
Energy at 0K	-264.236444
Energy at 298.15K	-264.242397
HF Energy	-264.236444
Nuclear repulsion energy	208.977322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	3078	0.00
2	A_g	1664	1585	0.00
3	A_g	1271	1211	0.00
4	A_g	1060	1010	0.00
5	A_g	614	585	0.00
6	A_u	1015	967	0.00
7	A_u	360	343	0.00
8	B_1g	954	909	0.00
9	B_1u	3212	3060	2.34
10	B_1u	1539	1466	0.25
11	B_1u	1181	1125	11.26
12	B_1u	1043	994	28.35
13	B_2g	999	952	0.00
14	B_2g	778	741	0.00
15	B_2u	3226	3073	56.77
16	B_2u	1462	1393	35.68
17	B_2u	1246	1187	7.76
18	B_2u	1108	1056	11.81
19	B_3g	3211	3059	0.00
20	B_3g	1635	1558	0.00
21	B_3g	1385	1319	0.00
22	B_3g	725	691	0.00
23	B_3u	814	775	34.93
24	B_3u	437	416	26.43

Atom	y (Å)	z (Å)
N1	0.000	1.401
N2	0.000	-1.401
C3	1.133	0.698
C4	-1.133	0.698
C5	-1.133	-0.698
C6	1.133	-0.698
H7	2.067	1.255
H8	-2.067	1.255
H9	-2.067	-1.255
H10	2.067	-1.255

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8027	1.3332	1.3332	2.3858	2.3858	2.0718	2.0718	3.3657	3.3657
N2	2.8027		2.3858	2.3858	1.3332	1.3332	3.3657	3.3657	2.0718	2.0718
C3	1.3332	2.3858		2.2656	2.6615	1.3967	1.0873	3.2475	3.7487	2.1652
C4	1.3332	2.3858	2.2656		1.3967	2.6615	3.2475	1.0873	2.1652	3.7487
C5	2.3858	1.3332	2.6615	1.3967		2.2656	3.7487	2.1652	1.0873	3.2475
C6	2.3858	1.3332	1.3967	2.6615	2.2656		2.1652	3.7487	3.2475	1.0873
H7	2.0718	3.3657	1.0873	3.2475	3.7487	2.1652		4.1333	4.8359	2.5103
H8	2.0718	3.3657	3.2475	1.0873	2.1652	3.7487	4.1333		2.5103	4.8359
H9	3.3657	2.0718	3.7487	2.1652	1.0873	3.2475	4.8359	2.5103		4.1333
H10	3.3657	2.0718	2.1652	3.7487	3.2475	1.0873	2.5103	4.8359	4.1333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.824	N1	C3	H7	117.370
N1	C4	C5	121.824	N1	C4	H8	117.370
N2	C5	C4	121.824	N2	C5	H9	117.370
N2	C6	C3	121.824	N2	C6	H10	117.370
C3	N1	C4	116.352	C3	C6	H10	120.806
C4	C5	H9	120.806	C5	N2	C6	116.352
C5	C4	H8	120.806	C6	C3	H7	120.806

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.191
2	N	-0.191
3	C	-0.070
4	C	-0.070
5	C	-0.070
6	C	-0.070
7	H	0.165
8	H	0.165
9	H	0.165
10	H	0.165

<r²>	115.017
(<r²>)^1/2	10.725

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)