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	hartrees
Energy at 0K	-264.143855
Energy at 298.15K	-264.149603
HF Energy	-264.143855
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3128	3066	0.00
2	A_g	1584	1553	0.00
3	A_g	1238	1214	0.00
4	A_g	1022	1002	0.00
5	A_g	598	586	0.00
6	A_u	953	935	0.00
7	A_u	318	312	0.00
8	B_1g	917	899	0.00
9	B_1u	3105	3044	17.78
10	B_1u	1491	1462	1.15
11	B_1u	1147	1125	3.36
12	B_1u	1009	989	34.43
13	B_2g	949	931	0.00
14	B_2g	755	740	0.00
15	B_2u	3121	3059	109.05
16	B_2u	1425	1397	27.54
17	B_2u	1241	1217	0.60
18	B_2u	1073	1052	11.05
19	B_3g	3105	3044	0.00
20	B_3g	1540	1510	0.00
21	B_3g	1357	1331	0.00
22	B_3g	707	693	0.00
23	B_3u	775	760	20.06
24	B_3u	415	407	20.09

Atom	y (Å)	z (Å)
N1	0.000	1.419
N2	0.000	-1.419
C3	1.137	0.701
C4	-1.137	0.701
C5	-1.137	-0.701
C6	1.137	-0.701
H7	2.075	1.263
H8	-2.075	1.263
H9	-2.075	-1.263
H10	2.075	-1.263

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8380	1.3446	1.3446	2.4060	2.4060	2.0808	2.0808	3.3911	3.3911
N2	2.8380		2.4060	2.4060	1.3446	1.3446	3.3911	3.3911	2.0808	2.0808
C3	1.3446	2.4060		2.2741	2.6719	1.4026	1.0933	3.2608	3.7651	2.1768
C4	1.3446	2.4060	2.2741		1.4026	2.6719	3.2608	1.0933	2.1768	3.7651
C5	2.4060	1.3446	2.6719	1.4026		2.2741	3.7651	2.1768	1.0933	3.2608
C6	2.4060	1.3446	1.4026	2.6719	2.2741		2.1768	3.7651	3.2608	1.0933
H7	2.0808	3.3911	1.0933	3.2608	3.7651	2.1768		4.1499	4.8583	2.5262
H8	2.0808	3.3911	3.2608	1.0933	2.1768	3.7651	4.1499		2.5262	4.8583
H9	3.3911	2.0808	3.7651	2.1768	1.0933	3.2608	4.8583	2.5262		4.1499
H10	3.3911	2.0808	2.1768	3.7651	3.2608	1.0933	2.5262	4.8583	4.1499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.798	N1	C3	H7	117.286
N1	C4	C5	121.798	N1	C4	H8	117.286
N2	C5	C4	121.798	N2	C5	H9	117.286
N2	C6	C3	121.798	N2	C6	H10	117.286
C3	N1	C4	116.404	C3	C6	H10	120.916
C4	C5	H9	120.916	C5	N2	C6	116.404
C5	C4	H8	120.916	C6	C3	H7	120.916

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B97D3/6-31G*

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	-0.368
2	N	-0.368
3	C	0.028
4	C	0.028
5	C	0.028
6	C	0.028
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156

<r²>	115.848
(<r²>)^1/2	10.763

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)