CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-461.899667
Energy at 298.15K	-461.907543
HF Energy	-461.899667
Nuclear repulsion energy	590.233491

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3086	0.00
2	A_g	3224	3071	0.00
3	A_g	1751	1668	0.00
4	A_g	1542	1469	0.00
5	A_g	1440	1372	0.00
6	A_g	1193	1137	0.00
7	A_g	1156	1101	0.00
8	A_g	1022	974	0.00
9	A_g	790	752	0.00
10	A_g	403	384	0.00
11	A_u	1003	955	0.00
12	A_u	917	874	0.00
13	A_u	843	803	0.00
14	A_u	597	569	0.00
15	A_u	147	140	0.00
16	B_1g	1003	955	0.00
17	B_1g	894	851	0.00
18	B_1g	737	702	0.00
19	B_1g	470	447	0.00
20	B_1u	3239	3085	30.15
21	B_1u	3223	3070	15.97
22	B_1u	1678	1599	0.14
23	B_1u	1470	1400	39.92
24	B_1u	1315	1253	36.90
25	B_1u	1183	1127	12.48
26	B_1u	1052	1002	0.01
27	B_1u	1006	958	27.95
28	B_1u	628	599	4.13
29	B_2g	952	907	0.00
30	B_2g	768	731	0.00
31	B_2g	435	414	0.00
32	B_2g	325	309	0.00
33	B_2u	3234	3081	38.64
34	B_2u	3210	3057	0.71
35	B_2u	1687	1607	2.07
36	B_2u	1492	1421	6.03
37	B_2u	1287	1226	4.28
38	B_2u	1151	1096	12.02
39	B_2u	1079	1028	0.47
40	B_2u	737	702	0.55
41	B_2u	212	202	0.77
42	B_3g	3233	3080	0.00
43	B_3g	3209	3057	0.00
44	B_3g	1687	1607	0.00
45	B_3g	1494	1423	0.00
46	B_3g	1299	1238	0.00
47	B_3g	1117	1064	0.00
48	B_3g	1001	953	0.00
49	B_3g	612	583	0.00
50	B_3g	570	543	0.00
51	B_3u	947	902	5.73
52	B_3u	754	718	113.23
53	B_3u	381	363	3.29
54	B_3u	106	101	2.87

Unscaled Zero Point Vibrational Energy (zpe) 35070.0 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 33407.7 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 wB97X-D/cc-pVDZ

A	B	C
0.09398	0.02243	0.01811

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.756
C2	0.710	-0.756
C3	-0.710	0.756
C4	-0.710	-0.756
C5	1.444	1.914
C6	0.694	3.117
C7	-0.694	3.117
C8	-1.444	1.914
C9	1.444	-1.914
C10	0.694	-3.117
C11	-0.694	-3.117
C12	-1.444	-1.914
H13	2.535	1.932
H14	1.223	4.072
H15	-1.223	4.072
H16	-2.535	1.932
H17	2.535	-1.932
H18	1.223	-4.072
H19	-1.223	-4.072
H20	-2.535	-1.932

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		1.5113	1.4199	2.0737	1.3711	2.3616	2.7473	2.4457	2.7683	3.8728	4.1194	3.4300	2.1712	3.3556	3.8385	3.4515	3.2487	4.8546	5.2001	4.2134
C2	1.5113		2.0737	1.4199	2.7683	3.8728	4.1194	3.4300	1.3711	2.3616	2.7473	2.4457	3.2487	4.8546	5.2001	4.2134	2.1712	3.3556	3.8385	3.4515
C3	1.4199	2.0737		1.5113	2.4457	2.7473	2.3616	1.3711	3.4300	4.1194	3.8728	2.7683	3.4515	3.8385	3.3556	2.1712	4.2134	5.2001	4.8546	3.2487
C4	2.0737	1.4199	1.5113		3.4300	4.1194	3.8728	2.7683	2.4457	2.7473	2.3616	1.3711	4.2134	5.2001	4.8546	3.2487	3.4515	3.8385	3.3556	2.1712
C5	1.3711	2.7683	2.4457	3.4300		1.4184	2.4537	2.8886	3.8270	5.0863	5.4662	4.7948	1.0907	2.1696	3.4314	3.9793	3.9972	5.9894	6.5529	5.5337
C6	2.3616	3.8728	2.7473	4.1194	1.4184		1.3877	2.4537	5.0863	6.2343	6.3868	5.4662	2.1895	1.0916	2.1417	3.4394	5.3743	7.2084	7.4402	5.9932
C7	2.7473	4.1194	2.3616	3.8728	2.4537	1.3877		1.4184	5.4662	6.3868	6.2343	5.0863	3.4394	2.1417	1.0916	2.1895	5.9932	7.4402	7.2084	5.3743
C8	2.4457	3.4300	1.3711	2.7683	2.8886	2.4537	1.4184		4.7948	5.4662	5.0863	3.8270	3.9793	3.4314	2.1696	1.0907	5.5337	6.5529	5.9894	3.9972
C9	2.7683	1.3711	3.4300	2.4457	3.8270	5.0863	5.4662	4.7948		1.4184	2.4537	2.8886	3.9972	5.9894	6.5529	5.5337	1.0907	2.1696	3.4314	3.9793
C10	3.8728	2.3616	4.1194	2.7473	5.0863	6.2343	6.3868	5.4662	1.4184		1.3877	2.4537	5.3743	7.2084	7.4402	5.9932	2.1895	1.0916	2.1417	3.4394
C11	4.1194	2.7473	3.8728	2.3616	5.4662	6.3868	6.2343	5.0863	2.4537	1.3877		1.4184	5.9932	7.4402	7.2084	5.3743	3.4394	2.1417	1.0916	2.1895
C12	3.4300	2.4457	2.7683	1.3711	4.7948	5.4662	5.0863	3.8270	2.8886	2.4537	1.4184		5.5337	6.5529	5.9894	3.9972	3.9793	3.4314	2.1696	1.0907
H13	2.1712	3.2487	3.4515	4.2134	1.0907	2.1895	3.4394	3.9793	3.9972	5.3743	5.9932	5.5337		2.5097	4.3247	5.0698	3.8640	6.1454	7.0831	6.3745
H14	3.3556	4.8546	3.8385	5.2001	2.1696	1.0916	2.1417	3.4314	5.9894	7.2084	7.4402	6.5529	2.5097		2.4467	4.3247	6.1454	8.1435	8.5031	7.0831
H15	3.8385	5.2001	3.3556	4.8546	3.4314	2.1417	1.0916	2.1696	6.5529	7.4402	7.2084	5.9894	4.3247	2.4467		2.5097	7.0831	8.5031	8.1435	6.1454
H16	3.4515	4.2134	2.1712	3.2487	3.9793	3.4394	2.1895	1.0907	5.5337	5.9932	5.3743	3.9972	5.0698	4.3247	2.5097		6.3745	7.0831	6.1454	3.8640
H17	3.2487	2.1712	4.2134	3.4515	3.9972	5.3743	5.9932	5.5337	1.0907	2.1895	3.4394	3.9793	3.8640	6.1454	7.0831	6.3745		2.5097	4.3247	5.0698
H18	4.8546	3.3556	5.2001	3.8385	5.9894	7.2084	7.4402	6.5529	2.1696	1.0916	2.1417	3.4314	6.1454	8.1435	8.5031	7.0831	2.5097		2.4467	4.3247
H19	5.2001	3.8385	4.8546	3.3556	6.5529	7.4402	7.2084	5.9894	3.4314	2.1417	1.0916	2.1696	7.0831	8.5031	8.1435	6.1454	4.3247	2.4467		2.5097
H20	4.2134	3.4515	3.2487	2.1712	5.5337	5.9932	5.3743	3.9972	3.9793	3.4394	2.1895	1.0907	6.3745	7.0831	6.1454	3.8640	5.0698	4.3247	2.5097

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	147.616
C1	C3	C4	90.000	C1	C3	C8	122.384
C1	C5	C6	115.673	C1	C5	H13	123.357
C2	C1	C3	90.000	C2	C1	C5	147.616
C2	C4	C3	90.000	C2	C4	C12	122.384
C2	C9	C10	115.673	C2	C9	H17	123.357
C3	C1	C5	122.384	C3	C4	C12	147.616
C3	C8	C7	115.673	C3	C8	H16	123.357
C4	C2	C9	122.384	C4	C3	C8	147.616
C4	C12	C11	115.673	C4	C12	H20	123.357
C5	C6	C7	121.943	C5	C6	H14	119.043
C6	C5	H13	120.970	C6	C7	C8	121.943
C6	C7	H15	119.014	C7	C6	H14	119.014
C7	C8	H16	120.970	C8	C7	H15	119.043
C9	C10	C11	121.943	C9	C10	H18	119.043
C10	C9	H17	120.970	C10	C11	C12	121.943
C10	C11	H19	119.014	C11	C10	H18	119.014
C11	C12	H20	120.970	C12	C11	H19	119.043

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.112
2	C	0.112
3	C	0.112
4	C	0.112
5	C	-0.129
6	C	0.009
7	C	0.009
8	C	-0.129
9	C	-0.129
10	C	0.009
11	C	0.009
12	C	-0.129
13	H	-0.001
14	H	0.008
15	H	0.008
16	H	-0.001
17	H	-0.001
18	H	0.008
19	H	0.008
20	H	-0.001

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	-74.288	0.000	0.000
y	0.000	-59.826	0.000
z	0.000	0.000	-59.478

Traceless
	x	y	z
x	-14.636	0.000	0.000
y	0.000	7.057	0.000
z	0.000	0.000	7.579

Polar
3z²-r²	15.158
x²-y²	-14.462
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	6.501	0.000	0.000
y	0.000	19.269	0.000
z	0.000	0.000	30.489

<r²> (average value of r²) Å²

<r²>	561.735
(<r²>)^1/2	23.701

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)