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	hartrees
Energy at 0K	-263.133735
Energy at 298.15K	-263.139455
HF Energy	-262.582375
Nuclear repulsion energy	203.323306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3120	4.74
2	A₁	3232	3112	31.47
3	A₁	3198	3080	0.66
4	A₁	1527	1471	3.48
5	A₁	1386	1335	48.38
6	A₁	1123	1082	3.96
7	A₁	1055	1016	0.23
8	A₁	936	902	0.31
9	A₁	672	647	5.17
10	A₂	892	859	0.00
11	A₂	407	392	0.00
12	B₁	927	893	0.01
13	B₁	897	864	0.79
14	B₁	788	759	10.96
15	B₁	736	709	57.33
16	B₁	348	335	4.01
17	B₂	3211	3093	19.54
18	B₂	1538	1482	36.93
19	B₂	1455	1401	7.01
20	B₂	1382	1331	0.67
21	B₂	1213	1168	3.93
22	B₂	1170	1126	0.00
23	B₂	1038	1000	6.32
24	B₂	621	598	9.73

Atom	y (Å)	z (Å)
C1	0.000	1.388
C2	0.000	-1.358
C3	1.217	0.649
C4	-1.217	0.649
N5	1.230	-0.734
N6	-1.230	-0.734
H7	0.000	2.480
H8	0.000	-2.447
H9	2.193	1.137
H10	-2.193	1.137

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.7452	1.4233	1.4233	2.4524	2.4524	1.0921	3.8350	2.2074	2.2074
C2	2.7452		2.3465	2.3465	1.3793	1.3793	3.8373	1.0898	3.3218	3.3218
C3	1.4233	2.3465		2.4332	1.3829	2.8106	2.1981	3.3268	1.0919	3.4446
C4	1.4233	2.3465	2.4332		2.8106	1.3829	2.1981	3.3268	3.4446	1.0919
N5	2.4524	1.3793	1.3829	2.8106		2.4605	3.4410	2.1094	2.1045	3.9015
N6	2.4524	1.3793	2.8106	1.3829	2.4605		3.4410	2.1094	3.9015	2.1045
H7	1.0921	3.8373	2.1981	2.1981	3.4410	3.4410		4.9271	2.5714	2.5714
H8	3.8350	1.0898	3.3268	3.3268	2.1094	2.1094	4.9271		4.2024	4.2024
H9	2.2074	3.3218	1.0919	3.4446	2.1045	3.9015	2.5714	4.2024		4.3864
H10	2.2074	3.3218	3.4446	1.0919	3.9015	2.1045	2.5714	4.2024	4.3864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	121.827	C1	C3	H9	122.167
C1	C4	N6	121.827	C1	C4	H10	122.167
C2	N5	C3	116.320	C2	N6	C4	116.320
C3	C1	C4	117.473	C3	C1	H7	121.263
C4	C1	H7	121.263	N5	C2	N6	126.233
N5	C2	H8	116.883	N5	C3	H9	116.006
N6	C2	H8	116.883	N6	C4	H10	116.006

All results from a given calculation for C₄H₄N₂ (1,3-Diazine)

using model chemistry: MP2/LANL2DZ

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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All results from a given calculation for C4H4N2 (1,3-Diazine)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₄H₄N₂ (1,3-Diazine)