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	hartrees
Energy at 0K	-44.792588
Energy at 298.15K	-44.798424
Nuclear repulsion energy	104.621448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3093	10.42
2	A₁	3184	3075	24.25
3	A₁	3158	3049	19.63
4	A₁	1607	1552	44.08
5	A₁	1422	1373	61.24
6	A₁	1150	1110	0.49
7	A₁	1067	1030	1.05
8	A₁	994	960	3.17
9	A₁	676	653	4.20
10	A₂	1001	967	0.00
11	A₂	403	389	0.00
12	B₁	1032	996	0.21
13	B₁	999	964	0.01
14	B₁	828	799	22.35
15	B₁	735	710	44.22
16	B₁	353	341	3.22
17	B₂	3161	3053	31.64
18	B₂	1615	1559	85.05
19	B₂	1483	1432	8.83
20	B₂	1381	1334	0.24
21	B₂	1264	1220	2.50
22	B₂	1222	1180	9.85
23	B₂	1080	1043	4.63
24	B₂	622	601	9.13

Atom	y (Å)	z (Å)
C1	0.000	1.367
C2	0.000	-1.328
C3	1.201	0.616
C4	-1.201	0.616
N5	1.213	-0.735
N6	-1.213	-0.735
H7	0.000	2.460
H8	0.000	-2.424
H9	2.180	1.113
H10	-2.180	1.113

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		2.6947	1.4163	1.4163	2.4266	2.4266	1.0927	3.7913	2.1945	2.1945
C2	2.6947		2.2852	2.2852	1.3506	1.3506	3.7874	1.0965	3.2722	3.2722
C3	1.4163	2.2852		2.4021	1.3509	2.7666	2.2001	3.2693	1.0973	3.4170
C4	1.4163	2.2852	2.4021		2.7666	1.3509	2.2001	3.2693	3.4170	1.0973
N5	2.4266	1.3506	1.3509	2.7666		2.4267	3.4168	2.0803	2.0847	3.8633
N6	2.4266	1.3506	2.7666	1.3509	2.4267		3.4168	2.0803	3.8633	2.0847
H7	1.0927	3.7874	2.2001	2.2001	3.4168	3.4168		4.8840	2.5623	2.5623
H8	3.7913	1.0965	3.2693	3.2693	2.0803	2.0803	4.8840		4.1547	4.1547
H9	2.1945	3.2722	1.0973	3.4170	2.0847	3.8633	2.5623	4.1547		4.3594
H10	2.1945	3.2722	3.4170	1.0973	3.8633	2.0847	2.5623	4.1547	4.3594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N5	122.524	C1	C3	H9	121.102
C1	C4	N6	122.524	C1	C4	H10	121.102
C2	N5	C3	115.538	C2	N6	C4	115.538
C3	C1	C4	115.993	C3	C1	H7	122.004
C4	C1	H7	122.004	N5	C2	N6	127.883
N5	C2	H8	116.059	N5	C3	H9	116.374
N6	C2	H8	116.059	N6	C4	H10	116.374

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

using model chemistry: B3LYP/CEP-31G*

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	0.103
2	C	-0.569
3	C	-0.611
4	C	-0.611
5	N	0.292
6	N	0.292
7	H	0.327
8	H	0.257
9	H	0.261
10	H	0.261

<r²>	94.459
(<r²>)^1/2	9.719

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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