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	hartrees
Energy at 0K	-264.229168
Energy at 298.15K	-264.235058
Nuclear repulsion energy	209.001631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3196	3072	0.00
2	A_g	1654	1590	0.00
3	A_g	1250	1201	0.00
4	A_g	1057	1016	0.00
5	A_g	596	572	0.00
6	A_u	1002	963	0.00
7	A_u	343	330	0.00
8	B_1g	944	907	0.00
9	B_1u	3173	3050	6.40
10	B_1u	1516	1457	0.77
11	B_1u	1169	1124	7.39
12	B_1u	1029	989	35.90
13	B_2g	989	950	0.00
14	B_2g	778	748	0.00
15	B_2u	3190	3066	64.65
16	B_2u	1443	1387	34.49
17	B_2u	1277	1227	2.06
18	B_2u	1096	1054	7.72
19	B_3g	3173	3050	0.00
20	B_3g	1616	1554	0.00
21	B_3g	1354	1301	0.00
22	B_3g	713	686	0.00
23	B_3u	801	770	23.17
24	B_3u	424	408	18.82

Atom	y (Å)	z (Å)
N1	0.000	1.409
N2	0.000	-1.409
C3	1.127	0.697
C4	-1.127	0.697
C5	-1.127	-0.697
C6	1.127	-0.697
H7	2.066	1.255
H8	-2.066	1.255
H9	-2.066	-1.255
H10	2.066	-1.255

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8181	1.3329	1.3329	2.3881	2.3881	2.0720	2.0720	3.3715	3.3715
N2	2.8181		2.3881	2.3881	1.3329	1.3329	3.3715	3.3715	2.0720	2.0720
C3	1.3329	2.3881		2.2531	2.6491	1.3933	1.0932	3.2413	3.7421	2.1662
C4	1.3329	2.3881	2.2531		1.3933	2.6491	3.2413	1.0932	2.1662	3.7421
C5	2.3881	1.3329	2.6491	1.3933		2.2531	3.7421	2.1662	1.0932	3.2413
C6	2.3881	1.3329	1.3933	2.6491	2.2531		2.1662	3.7421	3.2413	1.0932
H7	2.0720	3.3715	1.0932	3.2413	3.7421	2.1662		4.1326	4.8352	2.5101
H8	2.0720	3.3715	3.2413	1.0932	2.1662	3.7421	4.1326		2.5101	4.8352
H9	3.3715	2.0720	3.7421	2.1662	1.0932	3.2413	4.8352	2.5101		4.1326
H10	3.3715	2.0720	2.1662	3.7421	3.2413	1.0932	2.5101	4.8352	4.1326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.309	N1	C3	H7	116.971
N1	C4	C5	122.309	N1	C4	H8	116.971
N2	C5	C4	122.309	N2	C5	H9	116.971
N2	C6	C3	122.309	N2	C6	H10	116.971
C3	N1	C4	115.382	C3	C6	H10	120.720
C4	C5	H9	120.720	C5	N2	C6	115.382
C5	C4	H8	120.720	C6	C3	H7	120.720

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B1B95/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	-0.175
2	N	-0.175
3	C	0.070
4	C	0.070
5	C	0.070
6	C	0.070
7	H	0.018
8	H	0.018
9	H	0.018
10	H	0.018

<r²>	114.539
(<r²>)^1/2	10.702

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)