CCCBDB calculation results Page

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

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-455.629441
Energy at 298.15K	-455.636684
HF Energy	-455.380506
Nuclear repulsion energy	582.892069

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3510	3510	0.00
2	A_g	3497	3497	0.00
3	A_g	1833	1833	0.00
4	A_g	1581	1581	0.00
5	A_g	1527	1527	0.00
6	A_g	1260	1260	0.00
7	A_g	1183	1183	0.00
8	A_g	1059	1059	0.00
9	A_g	810	810	0.00
10	A_g	415	415	0.00
11	A_u	1055	1055	0.00
12	A_u	953	953	0.00
13	A_u	839	839	0.00
14	A_u	615	615	0.00
15	A_u	157	157	0.00
16	B_1g	1055	1055	0.00
17	B_1g	945	945	0.00
18	B_1g	753	753	0.00
19	B_1g	473	473	0.00
20	B_1u	3510	3510	15.43
21	B_1u	3497	3497	0.04
22	B_1u	1745	1745	0.23
23	B_1u	1561	1561	49.67
24	B_1u	1311	1311	12.10
25	B_1u	1237	1237	24.56
26	B_1u	1111	1111	2.98
27	B_1u	1027	1027	3.49
28	B_1u	650	650	3.39
29	B_2g	999	999	0.00
30	B_2g	812	812	0.00
31	B_2g	441	441	0.00
32	B_2g	337	337	0.00
33	B_2u	3504	3504	19.16
34	B_2u	3485	3485	0.49
35	B_2u	1751	1751	0.15
36	B_2u	1586	1586	14.55
37	B_2u	1384	1384	0.42
38	B_2u	1213	1213	4.25
39	B_2u	1130	1130	5.28
40	B_2u	771	771	0.03
41	B_2u	223	223	0.13
42	B_3g	3504	3504	0.00
43	B_3g	3484	3484	0.00
44	B_3g	1741	1741	0.00
45	B_3g	1586	1586	0.00
46	B_3g	1393	1393	0.00
47	B_3g	1176	1176	0.00
48	B_3g	1051	1051	0.00
49	B_3g	638	638	0.00
50	B_3g	605	605	0.00
51	B_3u	994	994	3.84
52	B_3u	797	797	44.89
53	B_3u	395	395	0.88
54	B_3u	109	109	1.00

Unscaled Zero Point Vibrational Energy (zpe) 37137.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37137.8 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 B2PLYP/STO-3G

A	B	C
0.09160	0.02187	0.01765

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.723	0.767
C2	0.723	-0.767
C3	-0.723	0.767
C4	-0.723	-0.767
C5	1.464	1.938
C6	0.700	3.157
C7	-0.700	3.157
C8	-1.464	1.938
C9	1.464	-1.938
C10	0.700	-3.157
C11	-0.700	-3.157
C12	-1.464	-1.938
H13	2.561	1.965
H14	1.235	4.116
H15	-1.235	4.116
H16	-2.561	1.965
H17	2.561	-1.965
H18	1.235	-4.116
H19	-1.235	-4.116
H20	-2.561	-1.965

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		1.5342	1.4462	2.1084	1.3853	2.3902	2.7818	2.4803	2.8046	3.9244	4.1745	3.4783	2.1935	3.3881	3.8794	3.4954	3.2926	4.9102	5.2613	4.2717
C2	1.5342		2.1084	1.4462	2.8046	3.9244	4.1745	3.4783	1.3853	2.3902	2.7818	2.4803	3.2926	4.9102	5.2613	4.2717	2.1935	3.3881	3.8794	3.4954
C3	1.4462	2.1084		1.5342	2.4803	2.7818	2.3902	1.3853	3.4783	4.1745	3.9244	2.8046	3.4954	3.8794	3.3881	2.1935	4.2717	5.2613	4.9102	3.2926
C4	2.1084	1.4462	1.5342		3.4783	4.1745	3.9244	2.8046	2.4803	2.7818	2.3902	1.3853	4.2717	5.2613	4.9102	3.2926	3.4954	3.8794	3.3881	2.1935
C5	1.3853	2.8046	2.4803	3.4783		1.4385	2.4837	2.9271	3.8759	5.1520	5.5356	4.8570	1.0975	2.1904	3.4678	4.0243	4.0542	6.0586	6.6283	5.6060
C6	2.3902	3.9244	2.7818	4.1745	1.4385		1.4005	2.4837	5.1520	6.3144	6.4679	5.5356	2.2097	1.0980	2.1596	3.4721	5.4496	7.2932	7.5265	6.0721
C7	2.7818	4.1745	2.3902	3.9244	2.4837	1.4005		1.4385	5.5356	6.4679	6.3144	5.1520	3.4721	2.1596	1.0980	2.2097	6.0721	7.5265	7.2932	5.4496
C8	2.4803	3.4783	1.3853	2.8046	2.9271	2.4837	1.4385		4.8570	5.5356	5.1520	3.8759	4.0243	3.4678	2.1904	1.0975	5.6060	6.6283	6.0586	4.0542
C9	2.8046	1.3853	3.4783	2.4803	3.8759	5.1520	5.5356	4.8570		1.4385	2.4837	2.9271	4.0542	6.0586	6.6283	5.6060	1.0975	2.1904	3.4678	4.0243
C10	3.9244	2.3902	4.1745	2.7818	5.1520	6.3144	6.4679	5.5356	1.4385		1.4005	2.4837	5.4496	7.2932	7.5265	6.0721	2.2097	1.0980	2.1596	3.4721
C11	4.1745	2.7818	3.9244	2.3902	5.5356	6.4679	6.3144	5.1520	2.4837	1.4005		1.4385	6.0721	7.5265	7.2932	5.4496	3.4721	2.1596	1.0980	2.2097
C12	3.4783	2.4803	2.8046	1.3853	4.8570	5.5356	5.1520	3.8759	2.9271	2.4837	1.4385		5.6060	6.6283	6.0586	4.0542	4.0243	3.4678	2.1904	1.0975
H13	2.1935	3.2926	3.4954	4.2717	1.0975	2.2097	3.4721	4.0243	4.0542	5.4496	6.0721	5.6060		2.5272	4.3627	5.1214	3.9299	6.2242	7.1685	6.4554
H14	3.3881	4.9102	3.8794	5.2613	2.1904	1.0980	2.1596	3.4678	6.0586	7.2932	7.5265	6.6283	2.5272		2.4693	4.3627	6.2242	8.2327	8.5951	7.1685
H15	3.8794	5.2613	3.3881	4.9102	3.4678	2.1596	1.0980	2.1904	6.6283	7.5265	7.2932	6.0586	4.3627	2.4693		2.5272	7.1685	8.5951	8.2327	6.2242
H16	3.4954	4.2717	2.1935	3.2926	4.0243	3.4721	2.2097	1.0975	5.6060	6.0721	5.4496	4.0542	5.1214	4.3627	2.5272		6.4554	7.1685	6.2242	3.9299
H17	3.2926	2.1935	4.2717	3.4954	4.0542	5.4496	6.0721	5.6060	1.0975	2.2097	3.4721	4.0243	3.9299	6.2242	7.1685	6.4554		2.5272	4.3627	5.1214
H18	4.9102	3.3881	5.2613	3.8794	6.0586	7.2932	7.5265	6.6283	2.1904	1.0980	2.1596	3.4678	6.2242	8.2327	8.5951	7.1685	2.5272		2.4693	4.3627
H19	5.2613	3.8794	4.9102	3.3881	6.6283	7.5265	7.2932	6.0586	3.4678	2.1596	1.0980	2.1904	7.1685	8.5951	8.2327	6.2242	4.3627	2.4693		2.5272
H20	4.2717	3.4954	3.2926	2.1935	5.6060	6.0721	5.4496	4.0542	4.0243	3.4721	2.2097	1.0975	6.4554	7.1685	6.2242	3.9299	5.1214	4.3627	2.5272

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	147.690
C1	C3	C4	90.000	C1	C3	C8	122.310
C1	C5	C6	115.643	C1	C5	H13	123.720
C2	C1	C3	90.000	C2	C1	C5	147.690
C2	C4	C3	90.000	C2	C4	C12	122.310
C2	C9	C10	115.643	C2	C9	H17	123.720
C3	C1	C5	122.310	C3	C4	C12	147.690
C3	C8	C7	115.643	C3	C8	H16	123.720
C4	C2	C9	122.310	C4	C3	C8	147.690
C4	C12	C11	115.643	C4	C12	H20	123.720
C5	C6	C7	122.047	C5	C6	H14	118.828
C6	C5	H13	120.637	C6	C7	C8	122.047
C6	C7	H15	119.125	C7	C6	H14	119.125
C7	C8	H16	120.637	C8	C7	H15	118.828
C9	C10	C11	122.047	C9	C10	H18	118.828
C10	C9	H17	120.637	C10	C11	C12	122.047
C10	C11	H19	119.125	C11	C10	H18	119.125
C11	C12	H20	120.637	C12	C11	H19	118.828

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.000
2	C	-0.000
3	C	-0.000
4	C	-0.000
5	C	-0.081
6	C	-0.069
7	C	-0.069
8	C	-0.081
9	C	-0.081
10	C	-0.069
11	C	-0.069
12	C	-0.081
13	H	0.078
14	H	0.073
15	H	0.073
16	H	0.078
17	H	0.078
18	H	0.073
19	H	0.073
20	H	0.078

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	-66.754	0.000	0.000
y	0.000	-58.610	0.000
z	0.000	0.000	-57.740

Traceless
	x	y	z
x	-8.579	0.000	0.000
y	0.000	3.637	0.000
z	0.000	0.000	4.942

Polar
3z²-r²	9.884
x²-y²	-8.144
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	1.862	0.000	0.000
y	0.000	12.654	0.000
z	0.000	0.000	21.336

<r²> (average value of r²) Å²

<r²>	572.883
(<r²>)^1/2	23.935

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B2PLYP/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)