CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-462.060478
Energy at 298.15K	-462.068241
HF Energy	-462.060478
Nuclear repulsion energy	589.286613

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3207	3088	0.00
2	A_g	3192	3073	0.00
3	A_g	1710	1646	0.00
4	A_g	1512	1455	0.00
5	A_g	1437	1384	0.00
6	A_g	1192	1147	0.00
7	A_g	1139	1097	0.00
8	A_g	1015	977	0.00
9	A_g	781	752	0.00
10	A_g	400	385	0.00
11	A_u	982	945	0.00
12	A_u	897	863	0.00
13	A_u	802	772	0.00
14	A_u	586	564	0.00
15	A_u	148	143	0.00
16	B_1g	983	946	0.00
17	B_1g	883	850	0.00
18	B_1g	716	689	0.00
19	B_1g	464	447	0.00
20	B_1u	3206	3087	41.06
21	B_1u	3191	3072	14.68
22	B_1u	1637	1576	0.00
23	B_1u	1466	1411	32.32
24	B_1u	1314	1265	27.36
25	B_1u	1182	1138	8.11
26	B_1u	1050	1010	0.04
27	B_1u	992	955	25.83
28	B_1u	626	602	3.82
29	B_2g	938	903	0.00
30	B_2g	759	731	0.00
31	B_2g	442	426	0.00
32	B_2g	322	310	0.00
33	B_2u	3201	3082	50.26
34	B_2u	3180	3062	0.22
35	B_2u	1632	1571	1.52
36	B_2u	1479	1424	4.11
37	B_2u	1295	1247	3.41
38	B_2u	1148	1106	13.39
39	B_2u	1072	1032	0.33
40	B_2u	734	707	0.39
41	B_2u	214	206	0.79
42	B_3g	3200	3081	0.00
43	B_3g	3180	3061	0.00
44	B_3g	1647	1586	0.00
45	B_3g	1482	1426	0.00
46	B_3g	1313	1264	0.00
47	B_3g	1112	1070	0.00
48	B_3g	1001	963	0.00
49	B_3g	614	591	0.00
50	B_3g	567	546	0.00
51	B_3u	932	897	7.47
52	B_3u	748	720	156.28
53	B_3u	380	366	3.11
54	B_3u	105	101	3.06

Unscaled Zero Point Vibrational Energy (zpe) 34702.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 33407.6 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 B3LYPultrafine/6-31+G**

A	B	C
0.09366	0.02235	0.01805

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.712	0.755
C2	0.712	-0.755
C3	-0.712	0.755
C4	-0.712	-0.755
C5	1.447	1.916
C6	0.696	3.124
C7	-0.696	3.124
C8	-1.447	1.916
C9	1.447	-1.916
C10	0.696	-3.124
C11	-0.696	-3.124
C12	-1.447	-1.916
H13	2.533	1.937
H14	1.224	4.073
H15	-1.224	4.073
H16	-2.533	1.937
H17	2.533	-1.937
H18	1.224	-4.073
H19	-1.224	-4.073
H20	-2.533	-1.937

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		1.5096	1.4244	2.0755	1.3745	2.3694	2.7563	2.4518	2.7705	3.8790	4.1267	3.4347	2.1705	3.3579	3.8422	3.4533	3.2495	4.8553	5.2020	4.2159
C2	1.5096		2.0755	1.4244	2.7705	3.8790	4.1267	3.4347	1.3745	2.3694	2.7563	2.4518	3.2495	4.8553	5.2020	4.2159	2.1705	3.3579	3.8422	3.4533
C3	1.4244	2.0755		1.5096	2.4518	2.7563	2.3694	1.3745	3.4347	4.1267	3.8790	2.7705	3.4533	3.8422	3.3579	2.1705	4.2159	5.2020	4.8553	3.2495
C4	2.0755	1.4244	1.5096		3.4347	4.1267	3.8790	2.7705	2.4518	2.7563	2.3694	1.3745	4.2159	5.2020	4.8553	3.2495	3.4533	3.8422	3.3579	2.1705
C5	1.3745	2.7705	2.4518	3.4347		1.4221	2.4599	2.8939	3.8329	5.0963	5.4773	4.8027	1.0858	2.1684	3.4333	3.9795	4.0034	5.9940	6.5585	5.5394
C6	2.3694	3.8790	2.7563	4.1267	1.4221		1.3921	2.4599	5.0963	6.2484	6.4016	5.4773	2.1868	1.0863	2.1420	3.4399	5.3840	7.2170	7.4493	6.0032
C7	2.7563	4.1267	2.3694	3.8790	2.4599	1.3921		1.4221	5.4773	6.4016	6.2484	5.0963	3.4399	2.1420	1.0863	2.1868	6.0032	7.4493	7.2170	5.3840
C8	2.4518	3.4347	1.3745	2.7705	2.8939	2.4599	1.4221		4.8027	5.4773	5.0963	3.8329	3.9795	3.4333	2.1684	1.0858	5.5394	6.5585	5.9940	4.0034
C9	2.7705	1.3745	3.4347	2.4518	3.8329	5.0963	5.4773	4.8027		1.4221	2.4599	2.8939	4.0034	5.9940	6.5585	5.5394	1.0858	2.1684	3.4333	3.9795
C10	3.8790	2.3694	4.1267	2.7563	5.0963	6.2484	6.4016	5.4773	1.4221		1.3921	2.4599	5.3840	7.2170	7.4493	6.0032	2.1868	1.0863	2.1420	3.4399
C11	4.1267	2.7563	3.8790	2.3694	5.4773	6.4016	6.2484	5.0963	2.4599	1.3921		1.4221	6.0032	7.4493	7.2170	5.3840	3.4399	2.1420	1.0863	2.1868
C12	3.4347	2.4518	2.7705	1.3745	4.8027	5.4773	5.0963	3.8329	2.8939	2.4599	1.4221		5.5394	6.5585	5.9940	4.0034	3.9795	3.4333	2.1684	1.0858
H13	2.1705	3.2495	3.4533	4.2159	1.0858	2.1868	3.4399	3.9795	4.0034	5.3840	6.0032	5.5394		2.5052	4.3217	5.0650	3.8739	6.1511	7.0878	6.3766
H14	3.3579	4.8553	3.8422	5.2020	2.1684	1.0863	2.1420	3.4333	5.9940	7.2170	7.4493	6.5585	2.5052		2.4483	4.3217	6.1511	8.1468	8.5068	7.0878
H15	3.8422	5.2020	3.3579	4.8553	3.4333	2.1420	1.0863	2.1684	6.5585	7.4493	7.2170	5.9940	4.3217	2.4483		2.5052	7.0878	8.5068	8.1468	6.1511
H16	3.4533	4.2159	2.1705	3.2495	3.9795	3.4399	2.1868	1.0858	5.5394	6.0032	5.3840	4.0034	5.0650	4.3217	2.5052		6.3766	7.0878	6.1511	3.8739
H17	3.2495	2.1705	4.2159	3.4533	4.0034	5.3840	6.0032	5.5394	1.0858	2.1868	3.4399	3.9795	3.8739	6.1511	7.0878	6.3766		2.5052	4.3217	5.0650
H18	4.8553	3.3579	5.2020	3.8422	5.9940	7.2170	7.4493	6.5585	2.1684	1.0863	2.1420	3.4333	6.1511	8.1468	8.5068	7.0878	2.5052		2.4483	4.3217
H19	5.2020	3.8422	4.8553	3.3579	6.5585	7.4493	7.2170	5.9940	3.4333	2.1420	1.0863	2.1684	7.0878	8.5068	8.1468	6.1511	4.3217	2.4483		2.5052
H20	4.2159	3.4533	3.2495	2.1705	5.5394	6.0032	5.3840	4.0034	3.9795	3.4399	2.1868	1.0858	6.3766	7.0878	6.1511	3.8739	5.0650	4.3217	2.5052

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	147.687
C1	C3	C4	90.000	C1	C3	C8	122.313
C1	C5	C6	115.816	C1	C5	H13	123.394
C2	C1	C3	90.000	C2	C1	C5	147.687
C2	C4	C3	90.000	C2	C4	C12	122.313
C2	C9	C10	115.816	C2	C9	H17	123.394
C3	C1	C5	122.313	C3	C4	C12	147.687
C3	C8	C7	115.816	C3	C8	H16	123.394
C4	C2	C9	122.313	C4	C3	C8	147.687
C4	C12	C11	115.816	C4	C12	H20	123.394
C5	C6	C7	121.871	C5	C6	H14	119.038
C6	C5	H13	120.790	C6	C7	C8	121.871
C6	C7	H15	119.090	C7	C6	H14	119.090
C7	C8	H16	120.790	C8	C7	H15	119.038
C9	C10	C11	121.871	C9	C10	H18	119.038
C10	C9	H17	120.790	C10	C11	C12	121.871
C10	C11	H19	119.090	C11	C10	H18	119.090
C11	C12	H20	120.790	C12	C11	H19	119.038

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	C	-0.090
3	C	-0.090
4	C	-0.090
5	C	-0.119
6	C	-0.053
7	C	-0.053
8	C	-0.119
9	C	-0.119
10	C	-0.053
11	C	-0.053
12	C	-0.119
13	H	0.136
14	H	0.126
15	H	0.126
16	H	0.136
17	H	0.136
18	H	0.126
19	H	0.126
20	H	0.136

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	-75.825	0.000	0.000
y	0.000	-61.274	0.000
z	0.000	0.000	-61.556

Traceless
	x	y	z
x	-14.411	0.000	0.000
y	0.000	7.417	0.000
z	0.000	0.000	6.994

Polar
3z²-r²	13.987
x²-y²	-14.552
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	10.514	0.000	0.000
y	0.000	20.605	0.000
z	0.000	0.000	33.351

<r²> (average value of r²) Å²

<r²>	564.507
(<r²>)^1/2	23.759

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYPultrafine/6-31+G**

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: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)