CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-461.592663
Energy at 298.15K	-461.600198
HF Energy	-461.592663
Nuclear repulsion energy	589.220079

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3122	3087	0.00
2	A_g	3107	3072	0.00
3	A_g	1667	1648	0.00
4	A_g	1476	1460	0.00
5	A_g	1390	1375	0.00
6	A_g	1157	1144	0.00
7	A_g	1111	1098	0.00
8	A_g	993	981	0.00
9	A_g	761	752	0.00
10	A_g	390	386	0.00
11	A_u	955	944	0.00
12	A_u	869	859	0.00
13	A_u	797	788	0.00
14	A_u	574	567	0.00
15	A_u	141	139	0.00
16	B_1g	955	944	0.00
17	B_1g	853	843	0.00
18	B_1g	708	700	0.00
19	B_1g	449	444	0.00
20	B_1u	3121	3086	34.08
21	B_1u	3106	3071	8.99
22	B_1u	1583	1565	0.36
23	B_1u	1414	1398	25.16
24	B_1u	1303	1288	21.99
25	B_1u	1147	1134	6.71
26	B_1u	1017	1006	0.01
27	B_1u	976	965	21.58
28	B_1u	605	598	3.59
29	B_2g	907	897	0.00
30	B_2g	734	726	0.00
31	B_2g	422	418	0.00
32	B_2g	308	304	0.00
33	B_2u	3115	3080	43.02
34	B_2u	3095	3061	0.01
35	B_2u	1574	1557	1.57
36	B_2u	1433	1417	3.91
37	B_2u	1251	1237	4.66
38	B_2u	1117	1104	14.14
39	B_2u	1045	1034	0.44
40	B_2u	713	705	0.22
41	B_2u	209	206	0.75
42	B_3g	3114	3079	0.00
43	B_3g	3095	3060	0.00
44	B_3g	1592	1574	0.00
45	B_3g	1435	1419	0.00
46	B_3g	1267	1252	0.00
47	B_3g	1082	1070	0.00
48	B_3g	975	964	0.00
49	B_3g	593	587	0.00
50	B_3g	551	545	0.00
51	B_3u	903	893	6.76
52	B_3u	723	715	133.38
53	B_3u	361	357	3.05
54	B_3u	99	98	2.74

Unscaled Zero Point Vibrational Energy (zpe) 33728.6 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 33350.8 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.09350	0.02238	0.01806

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.713	0.753
C2	0.713	-0.753
C3	-0.713	0.753
C4	-0.713	-0.753
C5	1.448	1.917
C6	0.696	3.121
C7	-0.696	3.121
C8	-1.448	1.917
C9	1.448	-1.917
C10	0.696	-3.121
C11	-0.696	-3.121
C12	-1.448	-1.917
H13	2.538	1.938
H14	1.224	4.076
H15	-1.224	4.076
H16	-2.538	1.938
H17	2.538	-1.938
H18	1.224	-4.076
H19	-1.224	-4.076
H20	-2.538	-1.938

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		1.5070	1.4256	2.0745	1.3761	2.3679	2.7554	2.4539	2.7696	3.8749	4.1231	3.4350	2.1761	3.3614	3.8457	3.4601	3.2524	4.8563	5.2033	4.2207
C2	1.5070		2.0745	1.4256	2.7696	3.8749	4.1231	3.4350	1.3761	2.3679	2.7554	2.4539	3.2524	4.8563	5.2033	4.2207	2.1761	3.3614	3.8457	3.4601
C3	1.4256	2.0745		1.5070	2.4539	2.7554	2.3679	1.3761	3.4350	4.1231	3.8749	2.7696	3.4601	3.8457	3.3614	2.1761	4.2207	5.2033	4.8563	3.2524
C4	2.0745	1.4256	1.5070		3.4350	4.1231	3.8749	2.7696	2.4539	2.7554	2.3679	1.3761	4.2207	5.2033	4.8563	3.2524	3.4601	3.8457	3.3614	2.1761
C5	1.3761	2.7696	2.4539	3.4350		1.4199	2.4593	2.8958	3.8336	5.0939	5.4754	4.8044	1.0903	2.1705	3.4354	3.9860	4.0064	5.9967	6.5613	5.5453
C6	2.3679	3.8749	2.7554	4.1231	1.4199		1.3924	2.4593	5.0939	6.2427	6.3961	5.4754	2.1890	1.0908	2.1446	3.4437	5.3846	7.2165	7.4489	6.0052
C7	2.7554	4.1231	2.3679	3.8749	2.4593	1.3924		1.4199	5.4754	6.3961	6.2427	5.0939	3.4437	2.1446	1.0908	2.1890	6.0052	7.4489	7.2165	5.3846
C8	2.4539	3.4350	1.3761	2.7696	2.8958	2.4593	1.4199		4.8044	5.4754	5.0939	3.8336	3.9860	3.4354	2.1705	1.0903	5.5453	6.5613	5.9967	4.0064
C9	2.7696	1.3761	3.4350	2.4539	3.8336	5.0939	5.4754	4.8044		1.4199	2.4593	2.8958	4.0064	5.9967	6.5613	5.5453	1.0903	2.1705	3.4354	3.9860
C10	3.8749	2.3679	4.1231	2.7554	5.0939	6.2427	6.3961	5.4754	1.4199		1.3924	2.4593	5.3846	7.2165	7.4489	6.0052	2.1890	1.0908	2.1446	3.4437
C11	4.1231	2.7554	3.8749	2.3679	5.4754	6.3961	6.2427	5.0939	2.4593	1.3924		1.4199	6.0052	7.4489	7.2165	5.3846	3.4437	2.1446	1.0908	2.1890
C12	3.4350	2.4539	2.7696	1.3761	4.8044	5.4754	5.0939	3.8336	2.8958	2.4593	1.4199		5.5453	6.5613	5.9967	4.0064	3.9860	3.4354	2.1705	1.0903
H13	2.1761	3.2524	3.4601	4.2207	1.0903	2.1890	3.4437	3.9860	4.0064	5.3846	6.0052	5.5453		2.5087	4.3270	5.0760	3.8769	6.1560	7.0941	6.3872
H14	3.3614	4.8563	3.8457	5.2033	2.1705	1.0908	2.1446	3.4354	5.9967	7.2165	7.4489	6.5613	2.5087		2.4487	4.3270	6.1560	8.1515	8.5113	7.0941
H15	3.8457	5.2033	3.3614	4.8563	3.4354	2.1446	1.0908	2.1705	6.5613	7.4489	7.2165	5.9967	4.3270	2.4487		2.5087	7.0941	8.5113	8.1515	6.1560
H16	3.4601	4.2207	2.1761	3.2524	3.9860	3.4437	2.1890	1.0903	5.5453	6.0052	5.3846	4.0064	5.0760	4.3270	2.5087		6.3872	7.0941	6.1560	3.8769
H17	3.2524	2.1761	4.2207	3.4601	4.0064	5.3846	6.0052	5.5453	1.0903	2.1890	3.4437	3.9860	3.8769	6.1560	7.0941	6.3872		2.5087	4.3270	5.0760
H18	4.8563	3.3614	5.2033	3.8457	5.9967	7.2165	7.4489	6.5613	2.1705	1.0908	2.1446	3.4354	6.1560	8.1515	8.5113	7.0941	2.5087		2.4487	4.3270
H19	5.2033	3.8457	4.8563	3.3614	6.5613	7.4489	7.2165	5.9967	3.4354	2.1446	1.0908	2.1705	7.0941	8.5113	8.1515	6.1560	4.3270	2.4487		2.5087
H20	4.2207	3.4601	3.2524	2.1761	5.5453	6.0052	5.3846	4.0064	3.9860	3.4437	2.1890	1.0903	6.3872	7.0941	6.1560	3.8769	5.0760	4.3270	2.5087

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	147.710
C1	C3	C4	90.000	C1	C3	C8	122.290
C1	C5	C6	115.744	C1	C5	H13	123.429
C2	C1	C3	90.000	C2	C1	C5	147.710
C2	C4	C3	90.000	C2	C4	C12	122.290
C2	C9	C10	115.744	C2	C9	H17	123.429
C3	C1	C5	122.290	C3	C4	C12	147.710
C3	C8	C7	115.744	C3	C8	H16	123.429
C4	C2	C9	122.290	C4	C3	C8	147.710
C4	C12	C11	115.744	C4	C12	H20	123.429
C5	C6	C7	121.966	C5	C6	H14	119.074
C6	C5	H13	120.826	C6	C7	C8	121.966
C6	C7	H15	118.960	C7	C6	H14	118.960
C7	C8	H16	120.826	C8	C7	H15	119.074
C9	C10	C11	121.966	C9	C10	H18	119.074
C10	C9	H17	120.826	C10	C11	C12	121.966
C10	C11	H19	118.960	C11	C10	H18	118.960
C11	C12	H20	120.826	C12	C11	H19	119.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.339
2	C	0.339
3	C	0.339
4	C	0.339
5	C	-0.793
6	C	-0.439
7	C	-0.439
8	C	-0.793
9	C	-0.793
10	C	-0.439
11	C	-0.439
12	C	-0.793
13	H	0.433
14	H	0.460
15	H	0.460
16	H	0.433
17	H	0.433
18	H	0.460
19	H	0.460
20	H	0.433

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	-74.908	0.000	0.000
y	0.000	-61.347	0.000
z	0.000	0.000	-61.562

Traceless
	x	y	z
x	-13.453	0.000	0.000
y	0.000	6.888	0.000
z	0.000	0.000	6.566

Polar
3z²-r²	13.131
x²-y²	-13.561
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	11.261	0.000	0.000
y	0.000	21.468	0.000
z	0.000	0.000	35.758

<r²> (average value of r²) Å²

<r²>	564.196
(<r²>)^1/2	23.753

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)