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	hartrees
Energy at 0K	-261.759619
Energy at 298.15K	-261.765524
HF Energy	-261.189516
Nuclear repulsion energy	205.356189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3090	0.00
2	A_g	1538	1468	0.00
3	A_g	1272	1214	0.00
4	A_g	979	934	0.00
5	A_g	626	598	0.00
6	A_u	1017	971	0.00
7	A_u	353	337	0.00
8	B_1g	966	922	0.00
9	B_1u	3213	3067	12.07
10	B_1u	1503	1435	19.81
11	B_1u	1157	1105	2.68
12	B_1u	985	941	24.12
13	B_2g	1010	964	0.00
14	B_2g	791	755	0.00
15	B_2u	3228	3081	40.60
16	B_2u	1443	1377	22.59
17	B_2u	1153	1101	11.42
18	B_2u	1048	1000	5.09
19	B_3g	3208	3062	0.00
20	B_3g	1468	1401	0.00
21	B_3g	1383	1320	0.00
22	B_3g	725	692	0.00
23	B_3u	820	783	36.79
24	B_3u	440	420	23.57

Atom	y (Å)	z (Å)
N1	0.000	1.428
N2	0.000	-1.428
C3	1.161	0.700
C4	-1.161	0.700
C5	-1.161	-0.700
C6	1.161	-0.700
H7	2.089	1.261
H8	-2.089	1.261
H9	-2.089	-1.261
H10	2.089	-1.261

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8569	1.3708	1.3708	2.4243	2.4243	2.0959	2.0959	3.4056	3.4056
N2	2.8569		2.4243	2.4243	1.3708	1.3708	3.4056	3.4056	2.0959	2.0959
C3	1.3708	2.4243		2.3221	2.7113	1.3995	1.0847	3.2984	3.7959	2.1694
C4	1.3708	2.4243	2.3221		1.3995	2.7113	3.2984	1.0847	2.1694	3.7959
C5	2.4243	1.3708	2.7113	1.3995		2.3221	3.7959	2.1694	1.0847	3.2984
C6	2.4243	1.3708	1.3995	2.7113	2.3221		2.1694	3.7959	3.2984	1.0847
H7	2.0959	3.4056	1.0847	3.2984	3.7959	2.1694		4.1785	4.8806	2.5221
H8	2.0959	3.4056	3.2984	1.0847	2.1694	3.7959	4.1785		2.5221	4.8806
H9	3.4056	2.0959	3.7959	2.1694	1.0847	3.2984	4.8806	2.5221		4.1785
H10	3.4056	2.0959	2.1694	3.7959	3.2984	1.0847	2.5221	4.8806	4.1785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.112	N1	C3	H7	116.726
N1	C4	C5	122.112	N1	C4	H8	116.726
N2	C5	C4	122.112	N2	C5	H9	116.726
N2	C6	C3	122.112	N2	C6	H10	116.726
C3	N1	C4	115.777	C3	C6	H10	121.162
C4	C5	H9	121.162	C5	N2	C6	115.777
C5	C4	H8	121.162	C6	C3	H7	121.162

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: MP2/3-21G

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	ESP
1	N	-0.468	-0.443
2	N	-0.468	-0.443
3	C	0.009	0.172
4	C	0.009	0.172
5	C	0.009	0.172
6	C	0.009	0.172
7	H	0.225	0.049
8	H	0.225	0.049
9	H	0.225	0.049
10	H	0.225	0.049

<r²>	118.519
(<r²>)^1/2	10.887

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)