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	hartrees
Energy at 0K	-262.774683
Energy at 298.15K	-262.780675
Nuclear repulsion energy	207.913051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3250	3102	0.00
2	A_g	1590	1518	0.00
3	A_g	1280	1222	0.00
4	A_g	1041	994	0.00
5	A_g	629	601	0.00
6	A_u	1064	1016	0.00
7	A_u	351	335	0.00
8	B_1g	985	941	0.00
9	B_1u	3224	3078	9.82
10	B_1u	1519	1450	18.22
11	B_1u	1175	1121	0.12
12	B_1u	1025	978	31.12
13	B_2g	1061	1013	0.00
14	B_2g	815	778	0.00
15	B_2u	3240	3093	44.77
16	B_2u	1456	1390	31.03
17	B_2u	1198	1144	2.83
18	B_2u	1096	1046	8.53
19	B_3g	3221	3075	0.00
20	B_3g	1542	1472	0.00
21	B_3g	1407	1343	0.00
22	B_3g	736	703	0.00
23	B_3u	840	802	43.57
24	B_3u	453	433	24.26

Atom	y (Å)	z (Å)
N1	0.000	1.404
N2	0.000	-1.404
C3	1.146	0.695
C4	-1.146	0.695
C5	-1.146	-0.695
C6	1.146	-0.695
H7	2.074	1.252
H8	-2.074	1.252
H9	-2.074	-1.252
H10	2.074	-1.252

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8070	1.3476	1.3476	2.3914	2.3914	2.0799	2.0799	3.3701	3.3701
N2	2.8070		2.3914	2.3914	1.3476	1.3476	3.3701	3.3701	2.0799	2.0799
C3	1.3476	2.3914		2.2928	2.6814	1.3903	1.0825	3.2686	3.7638	2.1574
C4	1.3476	2.3914	2.2928		1.3903	2.6814	3.2686	1.0825	2.1574	3.7638
C5	2.3914	1.3476	2.6814	1.3903		2.2928	3.7638	2.1574	1.0825	3.2686
C6	2.3914	1.3476	1.3903	2.6814	2.2928		2.1574	3.7638	3.2686	1.0825
H7	2.0799	3.3701	1.0825	3.2686	3.7638	2.1574		4.1487	4.8463	2.5050
H8	2.0799	3.3701	3.2686	1.0825	2.1574	3.7638	4.1487		2.5050	4.8463
H9	3.3701	2.0799	3.7638	2.1574	1.0825	3.2686	4.8463	2.5050		4.1487
H10	3.3701	2.0799	2.1574	3.7638	3.2686	1.0825	2.5050	4.8463	4.1487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.712	N1	C3	H7	117.299
N1	C4	C5	121.712	N1	C4	H8	117.299
N2	C5	C4	121.712	N2	C5	H9	117.299
N2	C6	C3	121.712	N2	C6	H10	117.299
C3	N1	C4	116.575	C3	C6	H10	120.989
C4	C5	H9	120.989	C5	N2	C6	116.575
C5	C4	H8	120.989	C6	C3	H7	120.989

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: mPW1PW91/3-21G

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
1	N	-0.510
2	N	-0.510
3	C	0.002
4	C	0.002
5	C	0.002
6	C	0.002
7	H	0.253
8	H	0.253
9	H	0.253
10	H	0.253

<r²>	115.717
(<r²>)^1/2	10.757

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)