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	hartrees
Energy at 0K	-262.779978
Energy at 298.15K	-262.786204
HF Energy	-262.779978
Nuclear repulsion energy	211.611827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3350	3036	0.00
2	A_g	1786	1619	0.00
3	A_g	1349	1223	0.00
4	A_g	1122	1017	0.00
5	A_g	656	594	0.00
6	A_u	1129	1023	0.00
7	A_u	425	385	0.00
8	B_1g	1045	947	0.00
9	B_1u	3326	3015	4.25
10	B_1u	1658	1503	0.81
11	B_1u	1253	1136	7.44
12	B_1u	1119	1014	40.29
13	B_2g	1105	1002	0.00
14	B_2g	842	763	0.00
15	B_2u	3344	3031	62.47
16	B_2u	1560	1414	45.48
17	B_2u	1189	1078	0.61
18	B_2u	1077	976	77.86
19	B_3g	3325	3014	0.00
20	B_3g	1747	1584	0.00
21	B_3g	1489	1350	0.00
22	B_3g	775	702	0.00
23	B_3u	895	812	37.37
24	B_3u	490	444	27.71

Atom	y (Å)	z (Å)
N1	0.000	1.380
N2	0.000	-1.380
C3	1.119	0.691
C4	-1.119	0.691
C5	-1.119	-0.691
C6	1.119	-0.691
H7	2.040	1.241
H8	-2.040	1.241
H9	-2.040	-1.241
H10	2.040	-1.241

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.7609	1.3142	1.3142	2.3542	2.3542	2.0450	2.0450	3.3217	3.3217
N2	2.7609		2.3542	2.3542	1.3142	1.3142	3.3217	3.3217	2.0450	2.0450
C3	1.3142	2.3542		2.2374	2.6298	1.3819	1.0731	3.2065	3.7028	2.1403
C4	1.3142	2.3542	2.2374		1.3819	2.6298	3.2065	1.0731	2.1403	3.7028
C5	2.3542	1.3142	2.6298	1.3819		2.2374	3.7028	2.1403	1.0731	3.2065
C6	2.3542	1.3142	1.3819	2.6298	2.2374		2.1403	3.7028	3.2065	1.0731
H7	2.0450	3.3217	1.0731	3.2065	3.7028	2.1403		4.0805	4.7758	2.4816
H8	2.0450	3.3217	3.2065	1.0731	2.1403	3.7028	4.0805		2.4816	4.7758
H9	3.3217	2.0450	3.7028	2.1403	1.0731	3.2065	4.7758	2.4816		4.0805
H10	3.3217	2.0450	2.1403	3.7028	3.2065	1.0731	2.4816	4.7758	4.0805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.648	N1	C3	H7	117.527
N1	C4	C5	121.648	N1	C4	H8	117.527
N2	C5	C4	121.648	N2	C5	H9	117.527
N2	C6	C3	121.648	N2	C6	H10	117.527
C3	N1	C4	116.704	C3	C6	H10	120.825
C4	C5	H9	120.825	C5	N2	C6	116.704
C5	C4	H8	120.825	C6	C3	H7	120.825

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: HF/Def2TZVPP

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	-0.374
2	N	-0.374
3	C	0.096
4	C	0.096
5	C	0.096
6	C	0.096
7	H	0.091
8	H	0.091
9	H	0.091
10	H	0.091

<r²>	112.750
(<r²>)^1/2	10.618

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)