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	hartrees
Energy at 0K	-264.290660
Energy at 298.15K	-264.296594
Nuclear repulsion energy	210.317114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3195	3058	0.00
2	A_g	1649	1579	0.00
3	A_g	1262	1208	0.00
4	A_g	1061	1015	0.00
5	A_g	599	574	0.00
6	A_u	1019	976	0.00
7	A_u	348	333	0.00
8	B_1g	958	917	0.00
9	B_1u	3173	3037	4.75
10	B_1u	1532	1466	0.93
11	B_1u	1178	1128	6.81
12	B_1u	1036	991	35.96
13	B_2g	1007	963	0.00
14	B_2g	788	754	0.00
15	B_2u	3188	3052	69.20
16	B_2u	1455	1393	34.50
17	B_2u	1254	1200	3.98
18	B_2u	1101	1054	11.28
19	B_3g	3172	3036	0.00
20	B_3g	1620	1551	0.00
21	B_3g	1379	1319	0.00
22	B_3g	717	686	0.00
23	B_3u	813	779	28.00
24	B_3u	431	412	22.28

Atom	y (Å)	z (Å)
N1	0.000	1.395
N2	0.000	-1.395
C3	1.123	0.693
C4	-1.123	0.693
C5	-1.123	-0.693
C6	1.123	-0.693
H7	2.053	1.247
H8	-2.053	1.247
H9	-2.053	-1.247
H10	2.053	-1.247

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.7902	1.3246	1.3246	2.3709	2.3709	2.0582	2.0582	3.3461	3.3461
N2	2.7902		2.3709	2.3709	1.3246	1.3246	3.3461	3.3461	2.0582	2.0582
C3	1.3246	2.3709		2.2463	2.6393	1.3857	1.0825	3.2240	3.7217	2.1513
C4	1.3246	2.3709	2.2463		1.3857	2.6393	3.2240	1.0825	2.1513	3.7217
C5	2.3709	1.3246	2.6393	1.3857		2.2463	3.7217	2.1513	1.0825	3.2240
C6	2.3709	1.3246	1.3857	2.6393	2.2463		2.1513	3.7217	3.2240	1.0825
H7	2.0582	3.3461	1.0825	3.2240	3.7217	2.1513		4.1058	4.8041	2.4944
H8	2.0582	3.3461	3.2240	1.0825	2.1513	3.7217	4.1058		2.4944	4.8041
H9	3.3461	2.0582	3.7217	2.1513	1.0825	3.2240	4.8041	2.4944		4.1058
H10	3.3461	2.0582	2.1513	3.7217	3.2240	1.0825	2.4944	4.8041	4.1058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.016	N1	C3	H7	117.179
N1	C4	C5	122.016	N1	C4	H8	117.179
N2	C5	C4	122.016	N2	C5	H9	117.179
N2	C6	C3	122.016	N2	C6	H10	117.179
C3	N1	C4	115.968	C3	C6	H10	120.805
C4	C5	H9	120.805	C5	N2	C6	115.968
C5	C4	H8	120.805	C6	C3	H7	120.805

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B1B95/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	-0.158
2	N	-0.158
3	C	-0.071
4	C	-0.071
5	C	-0.071
6	C	-0.071
7	H	0.150
8	H	0.150
9	H	0.150
10	H	0.150

<r²>	113.494
(<r²>)^1/2	10.653

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)