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	hartrees
Energy at 0K	-262.716519
Energy at 298.15K	-262.722730
Nuclear repulsion energy	210.554597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3365	3064	0.00
2	A_g	1791	1631	0.00
3	A_g	1340	1220	0.00
4	A_g	1120	1020	0.00
5	A_g	653	595	0.00
6	A_u	1103	1005	0.00
7	A_u	421	383	0.00
8	B_1g	1031	939	0.00
9	B_1u	3341	3043	3.14
10	B_1u	1645	1498	0.80
11	B_1u	1247	1135	8.81
12	B_1u	1113	1014	37.05
13	B_2g	1068	972	0.00
14	B_2g	826	752	0.00
15	B_2u	3359	3059	57.46
16	B_2u	1549	1410	46.84
17	B_2u	1187	1081	0.16
18	B_2u	1103	1005	84.93
19	B_3g	3340	3042	0.00
20	B_3g	1749	1593	0.00
21	B_3g	1472	1341	0.00
22	B_3g	770	701	0.00
23	B_3u	884	805	39.93
24	B_3u	484	440	27.69

Atom	y (Å)	z (Å)
N1	0.000	1.389
N2	0.000	-1.389
C3	1.123	0.695
C4	-1.123	0.695
C5	-1.123	-0.695
C6	1.123	-0.695
H7	2.052	1.247
H8	-2.052	1.247
H9	-2.052	-1.247
H10	2.052	-1.247

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.7786	1.3206	1.3206	2.3675	2.3675	2.0570	2.0570	3.3407	3.3407
N2	2.7786		2.3675	2.3675	1.3206	1.3206	3.3407	3.3407	2.0570	2.0570
C3	1.3206	2.3675		2.2464	2.6415	1.3896	1.0805	3.2229	3.7219	2.1524
C4	1.3206	2.3675	2.2464		1.3896	2.6415	3.2229	1.0805	2.1524	3.7219
C5	2.3675	1.3206	2.6415	1.3896		2.2464	3.7219	2.1524	1.0805	3.2229
C6	2.3675	1.3206	1.3896	2.6415	2.2464		2.1524	3.7219	3.2229	1.0805
H7	2.0570	3.3407	1.0805	3.2229	3.7219	2.1524		4.1041	4.8023	2.4938
H8	2.0570	3.3407	3.2229	1.0805	2.1524	3.7219	4.1041		2.4938	4.8023
H9	3.3407	2.0570	3.7219	2.1524	1.0805	3.2229	4.8023	2.4938		4.1041
H10	3.3407	2.0570	2.1524	3.7219	3.2229	1.0805	2.4938	4.8023	4.1041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	121.730	N1	C3	H7	117.544
N1	C4	C5	121.730	N1	C4	H8	117.544
N2	C5	C4	121.730	N2	C5	H9	117.544
N2	C6	C3	121.730	N2	C6	H10	117.544
C3	N1	C4	116.540	C3	C6	H10	120.726
C4	C5	H9	120.726	C5	N2	C6	116.540
C5	C4	H8	120.726	C6	C3	H7	120.726

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: HF/aug-cc-pVDZ

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	-0.700
2	N	-0.700
3	C	0.605
4	C	0.605
5	C	0.605
6	C	0.605
7	H	-0.255
8	H	-0.255
9	H	-0.255
10	H	-0.255

<r²>	113.826
(<r²>)^1/2	10.669

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)