CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-461.529051
Energy at 298.15K	-461.536456
HF Energy	-461.529051
Nuclear repulsion energy	588.105268

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3126	3093	0.00
2	A_g	3109	3077	0.00
3	A_g	1677	1659	0.00
4	A_g	1487	1471	0.00
5	A_g	1396	1382	0.00
6	A_g	1165	1153	0.00
7	A_g	1114	1102	0.00
8	A_g	996	986	0.00
9	A_g	762	754	0.00
10	A_g	391	387	0.00
11	A_u	920	910	0.00
12	A_u	851	842	0.00
13	A_u	773	765	0.00
14	A_u	565	559	0.00
15	A_u	141	139	0.00
16	B_1g	921	912	0.00
17	B_1g	838	829	0.00
18	B_1g	694	687	0.00
19	B_1g	444	440	0.00
20	B_1u	3124	3092	59.11
21	B_1u	3108	3076	16.47
22	B_1u	1591	1575	1.52
23	B_1u	1420	1406	29.55
24	B_1u	1310	1296	23.99
25	B_1u	1156	1144	5.74
26	B_1u	1020	1009	0.33
27	B_1u	978	968	17.71
28	B_1u	607	601	4.09
29	B_2g	874	865	0.00
30	B_2g	721	714	0.00
31	B_2g	417	412	0.00
32	B_2g	307	304	0.00
33	B_2u	3118	3086	70.22
34	B_2u	3097	3065	0.13
35	B_2u	1586	1569	1.98
36	B_2u	1441	1426	5.29
37	B_2u	1258	1245	4.74
38	B_2u	1122	1110	12.95
39	B_2u	1045	1035	0.71
40	B_2u	716	708	0.38
41	B_2u	208	206	0.85
42	B_3g	3117	3085	0.00
43	B_3g	3097	3064	0.00
44	B_3g	1599	1583	0.00
45	B_3g	1442	1427	0.00
46	B_3g	1271	1258	0.00
47	B_3g	1087	1076	0.00
48	B_3g	972	962	0.00
49	B_3g	594	588	0.00
50	B_3g	550	545	0.00
51	B_3u	872	863	5.71
52	B_3u	712	704	144.46
53	B_3u	360	356	2.81
54	B_3u	100	99	3.33

Unscaled Zero Point Vibrational Energy (zpe) 33683.9 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 33333.6 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 PBEPBE/6-311G*

A	B	C
0.09320	0.02229	0.01799

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.714	0.754
C2	0.714	-0.754
C3	-0.714	0.754
C4	-0.714	-0.754
C5	1.450	1.921
C6	0.697	3.128
C7	-0.697	3.128
C8	-1.450	1.921
C9	1.450	-1.921
C10	0.697	-3.128
C11	-0.697	-3.128
C12	-1.450	-1.921
H13	2.543	1.942
H14	1.228	4.084
H15	-1.228	4.084
H16	-2.543	1.942
H17	2.543	-1.942
H18	1.228	-4.084
H19	-1.228	-4.084
H20	-2.543	-1.942

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		1.5083	1.4287	2.0775	1.3788	2.3737	2.7618	2.4584	2.7739	3.8820	4.1307	3.4405	2.1804	3.3693	3.8551	3.4670	3.2577	4.8654	5.2136	4.2283
C2	1.5083		2.0775	1.4287	2.7739	3.8820	4.1307	3.4405	1.3788	2.3737	2.7618	2.4584	3.2577	4.8654	5.2136	4.2283	2.1804	3.3693	3.8551	3.4670
C3	1.4287	2.0775		1.5083	2.4584	2.7618	2.3737	1.3788	3.4405	4.1307	3.8820	2.7739	3.4670	3.8551	3.3693	2.1804	4.2283	5.2136	4.8654	3.2577
C4	2.0775	1.4287	1.5083		3.4405	4.1307	3.8820	2.7739	2.4584	2.7618	2.3737	1.3788	4.2283	5.2136	4.8654	3.2577	3.4670	3.8551	3.3693	2.1804
C5	1.3788	2.7739	2.4584	3.4405		1.4225	2.4633	2.8995	3.8410	5.1041	5.4860	4.8125	1.0932	2.1748	3.4428	3.9925	4.0143	6.0086	6.5747	5.5552
C6	2.3737	3.8820	2.7618	4.1307	1.4225		1.3949	2.4633	5.1041	6.2556	6.4092	5.4860	2.1934	1.0937	2.1501	3.4503	5.3953	7.2313	7.4645	6.0169
C7	2.7618	4.1307	2.3737	3.8820	2.4633	1.3949		1.4225	5.4860	6.4092	6.2556	5.1041	3.4503	2.1501	1.0937	2.1934	6.0169	7.4645	7.2313	5.3953
C8	2.4584	3.4405	1.3788	2.7739	2.8995	2.4633	1.4225		4.8125	5.4860	5.1041	3.8410	3.9925	3.4428	2.1748	1.0932	5.5552	6.5747	6.0086	4.0143
C9	2.7739	1.3788	3.4405	2.4584	3.8410	5.1041	5.4860	4.8125		1.4225	2.4633	2.8995	4.0143	6.0086	6.5747	5.5552	1.0932	2.1748	3.4428	3.9925
C10	3.8820	2.3737	4.1307	2.7618	5.1041	6.2556	6.4092	5.4860	1.4225		1.3949	2.4633	5.3953	7.2313	7.4645	6.0169	2.1934	1.0937	2.1501	3.4503
C11	4.1307	2.7618	3.8820	2.3737	5.4860	6.4092	6.2556	5.1041	2.4633	1.3949		1.4225	6.0169	7.4645	7.2313	5.3953	3.4503	2.1501	1.0937	2.1934
C12	3.4405	2.4584	2.7739	1.3788	4.8125	5.4860	5.1041	3.8410	2.8995	2.4633	1.4225		5.5552	6.5747	6.0086	4.0143	3.9925	3.4428	2.1748	1.0932
H13	2.1804	3.2577	3.4670	4.2283	1.0932	2.1934	3.4503	3.9925	4.0143	5.3953	6.0169	5.5552		2.5131	4.3369	5.0855	3.8842	6.1678	7.1088	6.3992
H14	3.3693	4.8654	3.8551	5.2136	2.1748	1.0937	2.1501	3.4428	6.0086	7.2313	7.4645	6.5747	2.5131		2.4566	4.3369	6.1678	8.1681	8.5295	7.1088
H15	3.8551	5.2136	3.3693	4.8654	3.4428	2.1501	1.0937	2.1748	6.5747	7.4645	7.2313	6.0086	4.3369	2.4566		2.5131	7.1088	8.5295	8.1681	6.1678
H16	3.4670	4.2283	2.1804	3.2577	3.9925	3.4503	2.1934	1.0932	5.5552	6.0169	5.3953	4.0143	5.0855	4.3369	2.5131		6.3992	7.1088	6.1678	3.8842
H17	3.2577	2.1804	4.2283	3.4670	4.0143	5.3953	6.0169	5.5552	1.0932	2.1934	3.4503	3.9925	3.8842	6.1678	7.1088	6.3992		2.5131	4.3369	5.0855
H18	4.8654	3.3693	5.2136	3.8551	6.0086	7.2313	7.4645	6.5747	2.1748	1.0937	2.1501	3.4428	6.1678	8.1681	8.5295	7.1088	2.5131		2.4566	4.3369
H19	5.2136	3.8551	4.8654	3.3693	6.5747	7.4645	7.2313	6.0086	3.4428	2.1501	1.0937	2.1748	7.1088	8.5295	8.1681	6.1678	4.3369	2.4566		2.5131
H20	4.2283	3.4670	3.2577	2.1804	5.5552	6.0169	5.3953	4.0143	3.9925	3.4503	2.1934	1.0932	6.3992	7.1088	6.1678	3.8842	5.0855	4.3369	2.5131

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	147.770
C1	C3	C4	90.000	C1	C3	C8	122.230
C1	C5	C6	115.842	C1	C5	H13	123.362
C2	C1	C3	90.000	C2	C1	C5	147.770
C2	C4	C3	90.000	C2	C4	C12	122.230
C2	C9	C10	115.842	C2	C9	H17	123.362
C3	C1	C5	122.230	C3	C4	C12	147.770
C3	C8	C7	115.842	C3	C8	H16	123.362
C4	C2	C9	122.230	C4	C3	C8	147.770
C4	C12	C11	115.842	C4	C12	H20	123.362
C5	C6	C7	121.928	C5	C6	H14	119.035
C6	C5	H13	120.797	C6	C7	C8	121.928
C6	C7	H15	119.037	C7	C6	H14	119.037
C7	C8	H16	120.797	C8	C7	H15	119.035
C9	C10	C11	121.928	C9	C10	H18	119.035
C10	C9	H17	120.797	C10	C11	C12	121.928
C10	C11	H19	119.037	C11	C10	H18	119.037
C11	C12	H20	120.797	C12	C11	H19	119.035

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.016
2	C	0.016
3	C	0.016
4	C	0.016
5	C	-0.199
6	C	-0.196
7	C	-0.196
8	C	-0.199
9	C	-0.199
10	C	-0.196
11	C	-0.196
12	C	-0.199
13	H	0.189
14	H	0.190
15	H	0.190
16	H	0.189
17	H	0.189
18	H	0.190
19	H	0.190
20	H	0.189

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	-75.152	0.000	0.000
y	0.000	-60.241	0.000
z	0.000	0.000	-59.328

Traceless
	x	y	z
x	-15.368	0.000	0.000
y	0.000	6.999	0.000
z	0.000	0.000	8.368

Polar
3z²-r²	16.736
x²-y²	-14.911
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	7.364	0.000	0.000
y	0.000	19.806	0.000
z	0.000	0.000	33.336

<r²> (average value of r²) Å²

<r²>	565.572
(<r²>)^1/2	23.782

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBEPBE/6-311G*

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: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)