CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-461.830185
Energy at 298.15K	-461.837931
HF Energy	-461.830185
Nuclear repulsion energy	592.651343

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3246	3081	0.00
2	A_g	3230	3066	0.00
3	A_g	1755	1666	0.00
4	A_g	1553	1474	0.00
5	A_g	1460	1386	0.00
6	A_g	1205	1144	0.00
7	A_g	1169	1110	0.00
8	A_g	1037	984	0.00
9	A_g	788	748	0.00
10	A_g	403	383	0.00
11	A_u	984	934	0.00
12	A_u	905	860	0.00
13	A_u	811	770	0.00
14	A_u	586	556	0.00
15	A_u	148	140	0.00
16	B_1g	984	934	0.00
17	B_1g	892	847	0.00
18	B_1g	720	684	0.00
19	B_1g	464	440	0.00
20	B_1u	3245	3080	40.43
21	B_1u	3229	3065	20.34
22	B_1u	1679	1594	0.16
23	B_1u	1490	1415	34.11
24	B_1u	1342	1274	35.52
25	B_1u	1195	1134	9.06
26	B_1u	1068	1014	0.02
27	B_1u	1018	966	17.72
28	B_1u	620	589	4.63
29	B_2g	936	889	0.00
30	B_2g	767	728	0.00
31	B_2g	446	423	0.00
32	B_2g	324	308	0.00
33	B_2u	3240	3076	48.43
34	B_2u	3216	3053	0.71
35	B_2u	1680	1595	1.86
36	B_2u	1504	1427	5.56
37	B_2u	1310	1244	3.01
38	B_2u	1164	1105	10.80
39	B_2u	1081	1026	1.44
40	B_2u	735	698	0.49
41	B_2u	209	198	0.78
42	B_3g	3239	3075	0.00
43	B_3g	3216	3053	0.00
44	B_3g	1683	1597	0.00
45	B_3g	1504	1428	0.00
46	B_3g	1319	1252	0.00
47	B_3g	1129	1072	0.00
48	B_3g	993	942	0.00
49	B_3g	607	576	0.00
50	B_3g	564	535	0.00
51	B_3u	931	884	6.27
52	B_3u	754	716	116.26
53	B_3u	377	358	1.80
54	B_3u	108	102	2.27

Unscaled Zero Point Vibrational Energy (zpe) 35129.9 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 33348.8 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 B1B95/6-31G*

A	B	C
0.09456	0.02264	0.01827

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

Geometric Data calculated at B1B95/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.708	0.750
C2	0.708	-0.750
C3	-0.708	0.750
C4	-0.708	-0.750
C5	1.440	1.905
C6	0.692	3.103
C7	-0.692	3.103
C8	-1.440	1.905
C9	1.440	-1.905
C10	0.692	-3.103
C11	-0.692	-3.103
C12	-1.440	-1.905
H13	2.524	1.925
H14	1.218	4.052
H15	-1.218	4.052
H16	-2.524	1.925
H17	2.524	-1.925
H18	1.218	-4.052
H19	-1.218	-4.052
H20	-2.524	-1.925

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		1.4998	1.4155	2.0623	1.3678	2.3533	2.7382	2.4390	2.7541	3.8531	4.0995	3.4151	2.1634	3.3409	3.8224	3.4389	3.2335	4.8285	5.1734	4.1954
C2	1.4998		2.0623	1.4155	2.7541	3.8531	4.0995	3.4151	1.3678	2.3533	2.7382	2.4390	3.2335	4.8285	5.1734	4.1954	2.1634	3.3409	3.8224	3.4389
C3	1.4155	2.0623		1.4998	2.4390	2.7382	2.3533	1.3678	3.4151	4.0995	3.8531	2.7541	3.4389	3.8224	3.3409	2.1634	4.1954	5.1734	4.8285	3.2335
C4	2.0623	1.4155	1.4998		3.4151	4.0995	3.8531	2.7541	2.4390	2.7382	2.3533	1.3678	4.1954	5.1734	4.8285	3.2335	3.4389	3.8224	3.3409	2.1634
C5	1.3678	2.7541	2.4390	3.4151		1.4125	2.4460	2.8806	3.8100	5.0638	5.4433	4.7764	1.0839	2.1580	3.4169	3.9644	3.9807	5.9607	6.5229	5.5125
C6	2.3533	3.8531	2.7382	4.0995	1.4125		1.3843	2.4460	5.0638	6.2063	6.3588	5.4433	2.1779	1.0846	2.1328	3.4251	5.3518	7.1741	7.4054	5.9690
C7	2.7382	4.0995	2.3533	3.8531	2.4460	1.3843		1.4125	5.4433	6.3588	6.2063	5.0638	3.4251	2.1328	1.0846	2.1779	5.9690	7.4054	7.1741	5.3518
C8	2.4390	3.4151	1.3678	2.7541	2.8806	2.4460	1.4125		4.7764	5.4433	5.0638	3.8100	3.9644	3.4169	2.1580	1.0839	5.5125	6.5229	5.9607	3.9807
C9	2.7541	1.3678	3.4151	2.4390	3.8100	5.0638	5.4433	4.7764		1.4125	2.4460	2.8806	3.9807	5.9607	6.5229	5.5125	1.0839	2.1580	3.4169	3.9644
C10	3.8531	2.3533	4.0995	2.7382	5.0638	6.2063	6.3588	5.4433	1.4125		1.3843	2.4460	5.3518	7.1741	7.4054	5.9690	2.1779	1.0846	2.1328	3.4251
C11	4.0995	2.7382	3.8531	2.3533	5.4433	6.3588	6.2063	5.0638	2.4460	1.3843		1.4125	5.9690	7.4054	7.1741	5.3518	3.4251	2.1328	1.0846	2.1779
C12	3.4151	2.4390	2.7541	1.3678	4.7764	5.4433	5.0638	3.8100	2.8806	2.4460	1.4125		5.5125	6.5229	5.9607	3.9807	3.9644	3.4169	2.1580	1.0839
H13	2.1634	3.2335	3.4389	4.1954	1.0839	2.1779	3.4251	3.9644	3.9807	5.3518	5.9690	5.5125		2.4952	4.3041	5.0480	3.8506	6.1179	7.0518	6.3490
H14	3.3409	4.8285	3.8224	5.1734	2.1580	1.0846	2.1328	3.4169	5.9607	7.1741	7.4054	6.5229	2.4952		2.4364	4.3041	6.1179	8.1032	8.4615	7.0518
H15	3.8224	5.1734	3.3409	4.8285	3.4169	2.1328	1.0846	2.1580	6.5229	7.4054	7.1741	5.9607	4.3041	2.4364		2.4952	7.0518	8.4615	8.1032	6.1179
H16	3.4389	4.1954	2.1634	3.2335	3.9644	3.4251	2.1779	1.0839	5.5125	5.9690	5.3518	3.9807	5.0480	4.3041	2.4952		6.3490	7.0518	6.1179	3.8506
H17	3.2335	2.1634	4.1954	3.4389	3.9807	5.3518	5.9690	5.5125	1.0839	2.1779	3.4251	3.9644	3.8506	6.1179	7.0518	6.3490		2.4952	4.3041	5.0480
H18	4.8285	3.3409	5.1734	3.8224	5.9607	7.1741	7.4054	6.5229	2.1580	1.0846	2.1328	3.4169	6.1179	8.1032	8.4615	7.0518	2.4952		2.4364	4.3041
H19	5.1734	3.8224	4.8285	3.3409	6.5229	7.4054	7.1741	5.9607	3.4169	2.1328	1.0846	2.1580	7.0518	8.4615	8.1032	6.1179	4.3041	2.4364		2.4952
H20	4.1954	3.4389	3.2335	2.1634	5.5125	5.9690	5.3518	3.9807	3.9644	3.4251	2.1779	1.0839	6.3490	7.0518	6.1179	3.8506	5.0480	4.3041	2.4952

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	147.619
C1	C3	C4	90.000	C1	C3	C8	122.381
C1	C5	C6	115.637	C1	C5	H13	123.454
C2	C1	C3	90.000	C2	C1	C5	147.619
C2	C4	C3	90.000	C2	C4	C12	122.381
C2	C9	C10	115.637	C2	C9	H17	123.454
C3	C1	C5	122.381	C3	C4	C12	147.619
C3	C8	C7	115.637	C3	C8	H16	123.454
C4	C2	C9	122.381	C4	C3	C8	147.619
C4	C12	C11	115.637	C4	C12	H20	123.454
C5	C6	C7	121.982	C5	C6	H14	119.003
C6	C5	H13	120.909	C6	C7	C8	121.982
C6	C7	H15	119.015	C7	C6	H14	119.015
C7	C8	H16	120.909	C8	C7	H15	119.003
C9	C10	C11	121.982	C9	C10	H18	119.003
C10	C9	H17	120.909	C10	C11	C12	121.982
C10	C11	H19	119.015	C11	C10	H18	119.015
C11	C12	H20	120.909	C12	C11	H19	119.003

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.070
2	C	0.070
3	C	0.070
4	C	0.070
5	C	-0.226
6	C	-0.169
7	C	-0.169
8	C	-0.226
9	C	-0.226
10	C	-0.169
11	C	-0.169
12	C	-0.226
13	H	0.166
14	H	0.159
15	H	0.159
16	H	0.166
17	H	0.166
18	H	0.159
19	H	0.159
20	H	0.166

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	-73.061	0.000	0.000
y	0.000	-59.064	0.000
z	0.000	0.000	-58.344

Traceless
	x	y	z
x	-14.357	0.000	0.000
y	0.000	6.639	0.000
z	0.000	0.000	7.719

Polar
3z²-r²	15.437
x²-y²	-13.997
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	5.740	0.000	0.000
y	0.000	18.418	0.000
z	0.000	0.000	30.136

<r²> (average value of r²) Å²

<r²>	556.574
(<r²>)^1/2	23.592

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)