CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at B2PLYP=FULLultrafine/6-31G**

	hartrees
Energy at 0K	-461.564684
Energy at 298.15K
HF Energy	-461.025519
Nuclear repulsion energy	590.245030

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3243	3243	0.00
2	A_g	3228	3228	0.00
3	A_g	1729	1729	0.00
4	A_g	1534	1534	0.00
5	A_g	1454	1454	0.00
6	A_g	1207	1207	0.00
7	A_g	1157	1157	0.00
8	A_g	1026	1026	0.00
9	A_g	785	785	0.00
10	A_g	402	402	0.00
11	A_u	949	949	0.00
12	A_u	881	881	0.00
13	A_u	621	621	0.00
14	A_u	567	567	0.00
15	A_u	148	148	0.00
16	B_1g	949	949	0.00
17	B_1g	879	879	0.00
18	B_1g	655	655	0.00
19	B_1g	459	459	0.00
20	B_1u	3242	3242	46.41
21	B_1u	3227	3227	14.19
22	B_1u	1654	1654	0.05
23	B_1u	1482	1482	34.01
24	B_1u	1340	1340	32.99
25	B_1u	1198	1198	9.89
26	B_1u	1058	1058	0.00
27	B_1u	1004	1004	15.38
28	B_1u	628	628	4.17
29	B_2g	909	909	0.00
30	B_2g	759	759	0.00
31	B_2g	419	419	0.00
32	B_2g	321	321	0.00
33	B_2u	3237	3237	48.78
34	B_2u	3216	3216	0.23
35	B_2u	1654	1654	1.53
36	B_2u	1499	1499	5.94
37	B_2u	1310	1310	2.14
38	B_2u	1161	1161	10.36
39	B_2u	1081	1081	1.40
40	B_2u	738	738	0.32
41	B_2u	214	214	0.69
42	B_3g	3236	3236	0.00
43	B_3g	3215	3215	0.00
44	B_3g	1661	1661	0.00
45	B_3g	1501	1501	0.00
46	B_3g	1324	1324	0.00
47	B_3g	1127	1127	0.00
48	B_3g	1002	1002	0.00
49	B_3g	614	614	0.00
50	B_3g	568	568	0.00
51	B_3u	908	908	5.41
52	B_3u	751	751	107.14
53	B_3u	371	371	1.47
54	B_3u	104	104	2.03

Unscaled Zero Point Vibrational Energy (zpe) 34802.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34802.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-31G**

A	B	C
0.09385	0.02244	0.01811

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.711	0.754
C2	0.711	-0.754
C3	-0.711	0.754
C4	-0.711	-0.754
C5	1.446	1.914
C6	0.695	3.118
C7	-0.695	3.118
C8	-1.446	1.914
C9	1.446	-1.914
C10	0.695	-3.118
C11	-0.695	-3.118
C12	-1.446	-1.914
H13	2.529	1.935
H14	1.221	4.065
H15	-1.221	4.065
H16	-2.529	1.935
H17	2.529	-1.935
H18	1.221	-4.065
H19	-1.221	-4.065
H20	-2.529	-1.935

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5074	1.4228	2.0728	1.3733	2.3640	2.7507	2.4495	2.7670	3.8713	4.1189	3.4308	2.1674	3.3504	3.8340	3.4487	3.2449	4.8457	5.1918	4.2102
C2	1.5074		2.0728	1.4228	2.7670	3.8713	4.1189	3.4308	1.3733	2.3640	2.7507	2.4495	3.2449	4.8457	5.1918	4.2102	2.1674	3.3504	3.8340	3.4487
C3	1.4228	2.0728		1.5074	2.4495	2.7507	2.3640	1.3733	3.4308	4.1189	3.8713	2.7670	3.4487	3.8340	3.3504	2.1674	4.2102	5.1918	4.8457	3.2449
C4	2.0728	1.4228	1.5074		3.4308	4.1189	3.8713	2.7670	2.4495	2.7507	2.3640	1.3733	4.2102	5.1918	4.8457	3.2449	3.4487	3.8340	3.3504	2.1674
C5	1.3733	2.7670	2.4495	3.4308		1.4184	2.4561	2.8917	3.8281	5.0873	5.4682	4.7975	1.0832	2.1629	3.4261	3.9747	3.9981	5.9835	6.5469	5.5326
C6	2.3640	3.8713	2.7507	4.1189	1.4184		1.3905	2.4561	5.0873	6.2352	6.3883	5.4682	2.1821	1.0836	2.1375	3.4343	5.3746	7.2020	7.4339	5.9932
C7	2.7507	4.1189	2.3640	3.8713	2.4561	1.3905		1.4184	5.4682	6.3883	6.2352	5.0873	3.4343	2.1375	1.0836	2.1821	5.9932	7.4339	7.2020	5.3746
C8	2.4495	3.4308	1.3733	2.7670	2.8917	2.4561	1.4184		4.7975	5.4682	5.0873	3.8281	3.9747	3.4261	2.1629	1.0832	5.5326	6.5469	5.9835	3.9981
C9	2.7670	1.3733	3.4308	2.4495	3.8281	5.0873	5.4682	4.7975		1.4184	2.4561	2.8917	3.9981	5.9835	6.5469	5.5326	1.0832	2.1629	3.4261	3.9747
C10	3.8713	2.3640	4.1189	2.7507	5.0873	6.2352	6.3883	5.4682	1.4184		1.3905	2.4561	5.3746	7.2020	7.4339	5.9932	2.1821	1.0836	2.1375	3.4343
C11	4.1189	2.7507	3.8713	2.3640	5.4682	6.3883	6.2352	5.0873	2.4561	1.3905		1.4184	5.9932	7.4339	7.2020	5.3746	3.4343	2.1375	1.0836	2.1821
C12	3.4308	2.4495	2.7670	1.3733	4.7975	5.4682	5.0873	3.8281	2.8917	2.4561	1.4184		5.5326	6.5469	5.9835	3.9981	3.9747	3.4261	2.1629	1.0832
H13	2.1674	3.2449	3.4487	4.2102	1.0832	2.1821	3.4343	3.9747	3.9981	5.3746	5.9932	5.5326		2.5001	4.3127	5.0576	3.8691	6.1406	7.0750	6.3678
H14	3.3504	4.8457	3.8340	5.1918	2.1629	1.0836	2.1375	3.4261	5.9835	7.2020	7.4339	6.5469	2.5001		2.4416	4.3127	6.1406	8.1303	8.4890	7.0750
H15	3.8340	5.1918	3.3504	4.8457	3.4261	2.1375	1.0836	2.1629	6.5469	7.4339	7.2020	5.9835	4.3127	2.4416		2.5001	7.0750	8.4890	8.1303	6.1406
H16	3.4487	4.2102	2.1674	3.2449	3.9747	3.4343	2.1821	1.0832	5.5326	5.9932	5.3746	3.9981	5.0576	4.3127	2.5001		6.3678	7.0750	6.1406	3.8691
H17	3.2449	2.1674	4.2102	3.4487	3.9981	5.3746	5.9932	5.5326	1.0832	2.1821	3.4343	3.9747	3.8691	6.1406	7.0750	6.3678		2.5001	4.3127	5.0576
H18	4.8457	3.3504	5.1918	3.8340	5.9835	7.2020	7.4339	6.5469	2.1629	1.0836	2.1375	3.4261	6.1406	8.1303	8.4890	7.0750	2.5001		2.4416	4.3127
H19	5.1918	3.8340	4.8457	3.3504	6.5469	7.4339	7.2020	5.9835	3.4261	2.1375	1.0836	2.1629	7.0750	8.4890	8.1303	6.1406	4.3127	2.4416		2.5001
H20	4.2102	3.4487	3.2449	2.1674	5.5326	5.9932	5.3746	3.9981	3.9747	3.4343	2.1821	1.0832	6.3678	7.0750	6.1406	3.8691	5.0576	4.3127	2.5001

picture of biphenylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.000	C1	C2	C9	147.669
C1	C3	C4	90.000	C1	C3	C8	122.331
C1	C5	C6	115.718	C1	C5	H13	123.415
C2	C1	C3	90.000	C2	C1	C5	147.669
C2	C4	C3	90.000	C2	C4	C12	122.331
C2	C9	C10	115.718	C2	C9	H17	123.415
C3	C1	C5	122.331	C3	C4	C12	147.669
C3	C8	C7	115.718	C3	C8	H16	123.415
C4	C2	C9	122.331	C4	C3	C8	147.669
C4	C12	C11	115.718	C4	C12	H20	123.415
C5	C6	C7	121.951	C5	C6	H14	119.035
C6	C5	H13	120.867	C6	C7	C8	121.951
C6	C7	H15	119.015	C7	C6	H14	119.015
C7	C8	H16	120.867	C8	C7	H15	119.035
C9	C10	C11	121.951	C9	C10	H18	119.035
C10	C9	H17	120.867	C10	C11	C12	121.951
C10	C11	H19	119.015	C11	C10	H18	119.015
C11	C12	H20	120.867	C12	C11	H19	119.035

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C12H8 (biphenylene)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)