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	hartrees
Energy at 0K	-264.413489
Energy at 298.15K	-264.419401
Nuclear repulsion energy	209.540083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3089	8.62
2	A₁	3161	3057	13.17
3	A₁	3146	3043	13.96
4	A₁	1610	1557	44.89
5	A₁	1440	1393	58.37
6	A₁	1165	1126	1.61
7	A₁	1083	1047	1.08
8	A₁	1012	979	3.77
9	A₁	697	674	2.87
10	A₂	1007	974	0.00
11	A₂	409	396	0.00
12	B₁	1034	1000	0.00
13	B₁	990	958	0.06
14	B₁	827	800	5.19
15	B₁	740	716	40.37
16	B₁	352	341	3.52
17	B₂	3150	3046	17.98
18	B₂	1609	1556	84.20
19	B₂	1498	1449	5.90
20	B₂	1399	1353	0.29
21	B₂	1255	1213	8.74
22	B₂	1215	1175	4.78
23	B₂	1096	1060	2.77
24	B₂	636	615	11.30

Atom	y (Å)	z (Å)
C1	0.000	1.350
C2	0.000	-1.308
C3	1.180	0.621
C4	-1.180	0.621
N5	1.191	-0.712
N6	-1.191	-0.712
H7	0.000	2.431
H8	0.000	-2.392
H9	2.146	1.115
H10	-2.146	1.115

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6577	1.3874	1.3874	2.3811	2.3811	1.0808	3.7419	2.1587	2.1587
C2	2.6577		2.2612	2.2612	1.3318	1.3318	3.7385	1.0841	3.2364	3.2364
C3	1.3874	2.2612		2.3608	1.3328	2.7202	2.1607	3.2358	1.0845	3.3627
C4	1.3874	2.2612	2.3608		2.7202	1.3328	2.1607	3.2358	3.3627	1.0845
N5	2.3811	1.3318	1.3328	2.7202		2.3821	3.3607	2.0594	2.0612	3.8042
N6	2.3811	1.3318	2.7202	1.3328	2.3821		3.3607	2.0594	3.8042	2.0612
H7	1.0808	3.7385	2.1607	2.1607	3.3607	3.3607		4.8226	2.5172	2.5172
H8	3.7419	1.0841	3.2358	3.2358	2.0594	2.0594	4.8226		4.1113	4.1113
H9	2.1587	3.2364	1.0845	3.3627	2.0612	3.8042	2.5172	4.1113		4.2917
H10	2.1587	3.2364	3.3627	1.0845	3.8042	2.0612	2.5172	4.1113	4.2917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.159	C1	C3	H9	121.201
C1	C4	N6	122.159	C1	C4	H10	121.201
C2	N5	C3	116.125	C2	N6	C4	116.125
C3	C1	C4	116.598	C3	C1	H7	121.701
C4	C1	H7	121.701	N5	C2	N6	126.834
N5	C2	H8	116.583	N5	C3	H9	116.640
N6	C2	H8	116.583	N6	C4	H10	116.640

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.095
2	C	0.664
3	C	0.238
4	C	0.238
5	N	-0.917
6	N	-0.917
7	H	0.136
8	H	0.157
9	H	0.153
10	H	0.153

<r²>	114.618
(<r²>)^1/2	10.706

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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