CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-70.461838
Energy at 298.15K	-70.470305
HF Energy	-70.461838
Nuclear repulsion energy	286.316326

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3373	3047	0.00
2	A_g	3355	3031	0.00
3	A_g	1817	1642	0.00
4	A_g	1583	1430	0.00
5	A_g	1525	1378	0.00
6	A_g	1258	1136	0.00
7	A_g	1178	1065	0.00
8	A_g	1043	942	0.00
9	A_g	823	743	0.00
10	A_g	421	380	0.00
11	A_u	1111	1004	0.00
12	A_u	1048	947	0.00
13	A_u	932	842	0.00
14	A_u	635	574	0.00
15	A_u	162	147	0.00
16	B_1g	1107	1000	0.00
17	B_1g	997	901	0.00
18	B_1g	793	716	0.00
19	B_1g	508	459	0.00
20	B_1u	3372	3046	73.49
21	B_1u	3355	3031	29.89
22	B_1u	1766	1596	1.78
23	B_1u	1571	1419	61.24
24	B_1u	1316	1189	10.28
25	B_1u	1188	1073	30.00
26	B_1u	1116	1008	0.78
27	B_1u	979	884	65.97
28	B_1u	661	597	3.27
29	B_2g	1062	960	0.00
30	B_2g	850	768	0.00
31	B_2g	502	453	0.00
32	B_2g	354	320	0.00
33	B_2u	3366	3041	84.93
34	B_2u	3341	3018	1.28
35	B_2u	1778	1606	1.56
36	B_2u	1581	1428	10.18
37	B_2u	1390	1256	1.34
38	B_2u	1215	1098	10.07
39	B_2u	1133	1024	0.20
40	B_2u	778	703	1.02
41	B_2u	227	205	0.76
42	B_3g	3366	3040	0.00
43	B_3g	3340	3018	0.00
44	B_3g	1777	1606	0.00
45	B_3g	1584	1431	0.00
46	B_3g	1409	1273	0.00
47	B_3g	1168	1055	0.00
48	B_3g	1059	957	0.00
49	B_3g	642	580	0.00
50	B_3g	609	550	0.00
51	B_3u	1049	947	15.63
52	B_3u	832	752	197.17
53	B_3u	418	377	3.21
54	B_3u	120	108	3.79

Unscaled Zero Point Vibrational Energy (zpe) 36971.3 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 33399.9 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 HF/CEP-121G*

A	B	C
0.09435	0.02245	0.01814

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

Geometric Data calculated at HF/CEP-121G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.711	0.758
C2	0.711	-0.758
C3	-0.711	0.758
C4	-0.711	-0.758
C5	1.443	1.907
C6	0.690	3.119
C7	-0.690	3.119
C8	-1.443	1.907
C9	1.443	-1.907
C10	0.690	-3.119
C11	-0.690	-3.119
C12	-1.443	-1.907
H13	2.520	1.930
H14	1.215	4.060
H15	-1.215	4.060
H16	-2.520	1.930
H17	2.520	-1.930
H18	1.215	-4.060
H19	-1.215	-4.060
H20	-2.520	-1.930

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		1.5162	1.4222	2.0789	1.3629	2.3614	2.7458	2.4420	2.7644	3.8776	4.1230	3.4275	2.1549	3.3404	3.8228	3.4367	3.2396	4.8447	5.1891	4.2026
C2	1.5162		2.0789	1.4222	2.7644	3.8776	4.1230	3.4275	1.3629	2.3614	2.7458	2.4420	3.2396	4.8447	5.1891	4.2026	2.1549	3.3404	3.8228	3.4367
C3	1.4222	2.0789		1.5162	2.4420	2.7458	2.3614	1.3629	3.4275	4.1230	3.8776	2.7644	3.4367	3.8228	3.3404	2.1549	4.2026	5.1891	4.8447	3.2396
C4	2.0789	1.4222	1.5162		3.4275	4.1230	3.8776	2.7644	2.4420	2.7458	2.3614	1.3629	4.2026	5.1891	4.8447	3.2396	3.4367	3.8228	3.3404	2.1549
C5	1.3629	2.7644	2.4420	3.4275		1.4271	2.4537	2.8869	3.8150	5.0831	5.4610	4.7842	1.0765	2.1649	3.4207	3.9632	3.9852	5.9722	6.5331	5.5163
C6	2.3614	3.8776	2.7458	4.1230	1.4271		1.3801	2.4537	5.0831	6.2389	6.3898	5.4610	2.1825	1.0773	2.1246	3.4232	5.3704	7.1989	7.4282	5.9830
C7	2.7458	4.1230	2.3614	3.8776	2.4537	1.3801		1.4271	5.4610	6.3898	6.2389	5.0831	3.4232	2.1246	1.0773	2.1825	5.9830	7.4282	7.1989	5.3704
C8	2.4420	3.4275	1.3629	2.7644	2.8869	2.4537	1.4271		4.7842	5.4610	5.0831	3.8150	3.9632	3.4207	2.1649	1.0765	5.5163	6.5331	5.9722	3.9852
C9	2.7644	1.3629	3.4275	2.4420	3.8150	5.0831	5.4610	4.7842		1.4271	2.4537	2.8869	3.9852	5.9722	6.5331	5.5163	1.0765	2.1649	3.4207	3.9632
C10	3.8776	2.3614	4.1230	2.7458	5.0831	6.2389	6.3898	5.4610	1.4271		1.3801	2.4537	5.3704	7.1989	7.4282	5.9830	2.1825	1.0773	2.1246	3.4232
C11	4.1230	2.7458	3.8776	2.3614	5.4610	6.3898	6.2389	5.0831	2.4537	1.3801		1.4271	5.9830	7.4282	7.1989	5.3704	3.4232	2.1246	1.0773	2.1825
C12	3.4275	2.4420	2.7644	1.3629	4.7842	5.4610	5.0831	3.8150	2.8869	2.4537	1.4271		5.5163	6.5331	5.9722	3.9852	3.9632	3.4207	2.1649	1.0765
H13	2.1549	3.2396	3.4367	4.2026	1.0765	2.1825	3.4232	3.9632	3.9852	5.3704	5.9830	5.5163		2.4985	4.2996	5.0394	3.8592	6.1304	7.0588	6.3474
H14	3.3404	4.8447	3.8228	5.1891	2.1649	1.0773	2.1246	3.4207	5.9722	7.1989	7.4282	6.5331	2.4985		2.4297	4.2996	6.1304	8.1206	8.4763	7.0588
H15	3.8228	5.1891	3.3404	4.8447	3.4207	2.1246	1.0773	2.1649	6.5331	7.4282	7.1989	5.9722	4.2996	2.4297		2.4985	7.0588	8.4763	8.1206	6.1304
H16	3.4367	4.2026	2.1549	3.2396	3.9632	3.4232	2.1825	1.0765	5.5163	5.9830	5.3704	3.9852	5.0394	4.2996	2.4985		6.3474	7.0588	6.1304	3.8592
H17	3.2396	2.1549	4.2026	3.4367	3.9852	5.3704	5.9830	5.5163	1.0765	2.1825	3.4232	3.9632	3.8592	6.1304	7.0588	6.3474		2.4985	4.2996	5.0394
H18	4.8447	3.3404	5.1891	3.8228	5.9722	7.1989	7.4282	6.5331	2.1649	1.0773	2.1246	3.4207	6.1304	8.1206	8.4763	7.0588	2.4985		2.4297	4.2996
H19	5.1891	3.8228	4.8447	3.3404	6.5331	7.4282	7.1989	5.9722	3.4207	2.1246	1.0773	2.1649	7.0588	8.4763	8.1206	6.1304	4.2996	2.4297		2.4985
H20	4.2026	3.4367	3.2396	2.1549	5.5163	5.9830	5.3704	3.9852	3.9632	3.4232	2.1825	1.0765	6.3474	7.0588	6.1304	3.8592	5.0394	4.2996	2.4985

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	147.497
C1	C3	C4	90.000	C1	C3	C8	122.503
C1	C5	C6	115.631	C1	C5	H13	123.680
C2	C1	C3	90.000	C2	C1	C5	147.497
C2	C4	C3	90.000	C2	C4	C12	122.503
C2	C9	C10	115.631	C2	C9	H17	123.680
C3	C1	C5	122.503	C3	C4	C12	147.497
C3	C8	C7	115.631	C3	C8	H16	123.680
C4	C2	C9	122.503	C4	C3	C8	147.497
C4	C12	C11	115.631	C4	C12	H20	123.680
C5	C6	C7	121.866	C5	C6	H14	118.980
C6	C5	H13	120.689	C6	C7	C8	121.866
C6	C7	H15	119.153	C7	C6	H14	119.153
C7	C8	H16	120.689	C8	C7	H15	118.980
C9	C10	C11	121.866	C9	C10	H18	118.980
C10	C9	H17	120.689	C10	C11	C12	121.866
C10	C11	H19	119.153	C11	C10	H18	119.153
C11	C12	H20	120.689	C12	C11	H19	118.980

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.319
2	C	0.319
3	C	0.319
4	C	0.319
5	C	-0.594
6	C	-0.234
7	C	-0.234
8	C	-0.594
9	C	-0.594
10	C	-0.234
11	C	-0.234
12	C	-0.594
13	H	0.278
14	H	0.232
15	H	0.232
16	H	0.278
17	H	0.278
18	H	0.232
19	H	0.232
20	H	0.278

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-76.840	0.000	0.000
y	0.000	-59.669	0.000
z	0.000	0.000	-60.018

Traceless
	x	y	z
x	-16.996	0.000	0.000
y	0.000	8.759	0.000
z	0.000	0.000	8.236

Polar
3z²-r²	16.473
x²-y²	-17.170
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.376	0.000	0.000
y	0.000	19.147	0.000
z	0.000	0.000	29.106

<r²> (average value of r²) Å²

<r²>	425.209
(<r²>)^1/2	20.621

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)