CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-461.212325
Energy at 298.15K	-461.220329
HF Energy	-459.156665
Nuclear repulsion energy	593.681817

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 MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3247	3083	0.00
2	A_g	3230	3066	0.00
3	A_g	1740	1652	0.00
4	A_g	1556	1477	0.00
5	A_g	1446	1373	0.00
6	A_g	1217	1156	0.00
7	A_g	1176	1116	0.00
8	A_g	1026	974	0.00
9	A_g	782	742	0.00
10	A_g	401	381	0.00
11	A_u	979	929	0.00
12	A_u	960	911	0.00
13	A_u	878	833	0.00
14	A_u	598	568	0.00
15	A_u	150	143	0.00
16	B_1g	979	930	0.00
17	B_1g	908	862	0.00
18	B_1g	734	697	0.00
19	B_1g	475	451	0.00
20	B_1u	3245	3081	29.62
21	B_1u	3225	3062	3.61
22	B_1u	1639	1556	0.01
23	B_1u	1469	1395	35.62
24	B_1u	1436	1363	16.18
25	B_1u	1201	1140	6.62
26	B_1u	1045	993	0.14
27	B_1u	1013	961	11.24
28	B_1u	622	590	4.28
29	B_2g	963	914	0.00
30	B_2g	791	751	0.00
31	B_2g	480	455	0.00
32	B_2g	331	315	0.00
33	B_2u	3237	3073	27.15
34	B_2u	3211	3048	0.09
35	B_2u	1647	1564	1.40
36	B_2u	1488	1413	5.86
37	B_2u	1300	1234	3.91
38	B_2u	1165	1106	12.62
39	B_2u	1085	1030	1.09
40	B_2u	730	693	0.20
41	B_2u	213	202	0.77
42	B_3g	3232	3068	0.00
43	B_3g	3209	3047	0.00
44	B_3g	1647	1564	0.00
45	B_3g	1487	1412	0.00
46	B_3g	1312	1246	0.00
47	B_3g	1131	1074	0.00
48	B_3g	1010	959	0.00
49	B_3g	606	576	0.00
50	B_3g	563	535	0.00
51	B_3u	956	907	9.08
52	B_3u	774	735	131.99
53	B_3u	384	365	4.39
54	B_3u	114	109	3.12

Unscaled Zero Point Vibrational Energy (zpe) 35220.1 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 33438.0 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 MP2=FULL/cc-pVTZ

A	B	C
0.09477	0.02272	0.01833

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.706	0.748
C2	0.706	-0.748
C3	-0.706	0.748
C4	-0.706	-0.748
C5	1.439	1.904
C6	0.694	3.097
C7	-0.694	3.097
C8	-1.439	1.904
C9	1.439	-1.904
C10	0.694	-3.097
C11	-0.694	-3.097
C12	-1.439	-1.904
H13	2.516	1.923
H14	1.212	4.041
H15	-1.212	4.041
H16	-2.516	1.923
H17	2.516	-1.923
H18	1.212	-4.041
H19	-1.212	-4.041
H20	-2.516	-1.923

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		1.4970	1.4122	2.0580	1.3685	2.3485	2.7340	2.4367	2.7520	3.8454	4.0923	3.4115	2.1576	3.3314	3.8105	3.4296	3.2267	4.8164	5.1594	4.1855
C2	1.4970		2.0580	1.4122	2.7520	3.8454	4.0923	3.4115	1.3685	2.3485	2.7340	2.4367	3.2267	4.8164	5.1594	4.1855	2.1576	3.3314	3.8105	3.4296
C3	1.4122	2.0580		1.4970	2.4367	2.7340	2.3485	1.3685	3.4115	4.0923	3.8454	2.7520	3.4296	3.8105	3.3314	2.1576	4.1855	5.1594	4.8164	3.2267
C4	2.0580	1.4122	1.4970		3.4115	4.0923	3.8454	2.7520	2.4367	2.7340	2.3485	1.3685	4.1855	5.1594	4.8164	3.2267	3.4296	3.8105	3.3314	2.1576
C5	1.3685	2.7520	2.4367	3.4115		1.4066	2.4437	2.8782	3.8082	5.0563	5.4368	4.7735	1.0772	2.1493	3.4049	3.9553	3.9755	5.9497	6.5095	5.5035
C6	2.3485	3.8454	2.7340	4.0923	1.4066		1.3873	2.4437	5.0563	6.1939	6.3473	5.4368	2.1680	1.0770	2.1264	3.4179	5.3403	7.1570	7.3881	5.9582
C7	2.7340	4.0923	2.3485	3.8454	2.4437	1.3873		1.4066	5.4368	6.3473	6.1939	5.0563	3.4179	2.1264	1.0770	2.1680	5.9582	7.3881	7.1570	5.3403
C8	2.4367	3.4115	1.3685	2.7520	2.8782	2.4437	1.4066		4.7735	5.4368	5.0563	3.8082	3.9553	3.4049	2.1493	1.0772	5.5035	6.5095	5.9497	3.9755
C9	2.7520	1.3685	3.4115	2.4367	3.8082	5.0563	5.4368	4.7735		1.4066	2.4437	2.8782	3.9755	5.9497	6.5095	5.5035	1.0772	2.1493	3.4049	3.9553
C10	3.8454	2.3485	4.0923	2.7340	5.0563	6.1939	6.3473	5.4368	1.4066		1.3873	2.4437	5.3403	7.1570	7.3881	5.9582	2.1680	1.0770	2.1264	3.4179
C11	4.0923	2.7340	3.8454	2.3485	5.4368	6.3473	6.1939	5.0563	2.4437	1.3873		1.4066	5.9582	7.3881	7.1570	5.3403	3.4179	2.1264	1.0770	2.1680
C12	3.4115	2.4367	2.7520	1.3685	4.7735	5.4368	5.0563	3.8082	2.8782	2.4437	1.4066		5.5035	6.5095	5.9497	3.9755	3.9553	3.4049	2.1493	1.0772
H13	2.1576	3.2267	3.4296	4.1855	1.0772	2.1680	3.4179	3.9553	3.9755	5.3403	5.9582	5.5035		2.4880	4.2877	5.0323	3.8454	6.1050	7.0331	6.3334
H14	3.3314	4.8164	3.8105	5.1594	2.1493	1.0770	2.1264	3.4049	5.9497	7.1570	7.3881	6.5095	2.4880		2.4231	4.2877	6.1050	8.0825	8.4379	7.0331
H15	3.8105	5.1594	3.3314	4.8164	3.4049	2.1264	1.0770	2.1493	6.5095	7.3881	7.1570	5.9497	4.2877	2.4231		2.4880	7.0331	8.4379	8.0825	6.1050
H16	3.4296	4.1855	2.1576	3.2267	3.9553	3.4179	2.1680	1.0772	5.5035	5.9582	5.3403	3.9755	5.0323	4.2877	2.4880		6.3334	7.0331	6.1050	3.8454
H17	3.2267	2.1576	4.1855	3.4296	3.9755	5.3403	5.9582	5.5035	1.0772	2.1680	3.4179	3.9553	3.8454	6.1050	7.0331	6.3334		2.4880	4.2877	5.0323
H18	4.8164	3.3314	5.1594	3.8105	5.9497	7.1570	7.3881	6.5095	2.1493	1.0770	2.1264	3.4049	6.1050	8.0825	8.4379	7.0331	2.4880		2.4231	4.2877
H19	5.1594	3.8105	4.8164	3.3314	6.5095	7.3881	7.1570	5.9497	3.4049	2.1264	1.0770	2.1493	7.0331	8.4379	8.0825	6.1050	4.2877	2.4231		2.4880
H20	4.1855	3.4296	3.2267	2.1576	5.5035	5.9582	5.3403	3.9755	3.9553	3.4179	2.1680	1.0772	6.3334	7.0331	6.1050	3.8454	5.0323	4.2877	2.4880

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	147.613
C1	C3	C4	90.000	C1	C3	C8	122.387
C1	C5	C6	115.611	C1	C5	H13	123.377
C2	C1	C3	90.000	C2	C1	C5	147.613
C2	C4	C3	90.000	C2	C4	C12	122.387
C2	C9	C10	115.611	C2	C9	H17	123.377
C3	C1	C5	122.387	C3	C4	C12	147.613
C3	C8	C7	115.611	C3	C8	H16	123.377
C4	C2	C9	122.387	C4	C3	C8	147.613
C4	C12	C11	115.611	C4	C12	H20	123.377
C5	C6	C7	122.002	C5	C6	H14	119.256
C6	C5	H13	121.012	C6	C7	C8	122.002
C6	C7	H15	118.741	C7	C6	H14	118.741
C7	C8	H16	121.012	C8	C7	H15	119.256
C9	C10	C11	122.002	C9	C10	H18	119.256
C10	C9	H17	121.012	C10	C11	C12	122.002
C10	C11	H19	118.741	C11	C10	H18	118.741
C11	C12	H20	121.012	C12	C11	H19	119.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)