CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-457.541504
Energy at 298.15K	-457.548442
HF Energy	-456.428279
Nuclear repulsion energy	583.191383

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3175	3051	0.00
2	A_g	3156	3033	0.00
3	A_g	1672	1607	0.00
4	A_g	1448	1392	0.00
5	A_g	1426	1370	0.00
6	A_g	1231	1183	0.00
7	A_g	1057	1015	0.00
8	A_g	964	927	0.00
9	A_g	771	741	0.00
10	A_g	384	369	0.00
11	A_u	932	895	0.00
12	A_u	862	828	0.00
13	A_u	575	552	0.00
14	A_u	283	272	0.00
15	A_u	145	140	0.00
16	B_1g	931	895	0.00
17	B_1g	863	830	0.00
18	B_1g	639	614	0.00
19	B_1g	436	419	0.00
20	B_1u	3174	3050	35.23
21	B_1u	3155	3032	15.26
22	B_1u	1603	1541	0.20
23	B_1u	1447	1391	40.41
24	B_1u	1264	1215	1.97
25	B_1u	1167	1122	14.20
26	B_1u	1023	983	0.35
27	B_1u	913	878	20.33
28	B_1u	640	615	2.01
29	B_2g	884	850	0.00
30	B_2g	748	719	0.00
31	B_2g	346	332	0.00
32	B_2g	256	246	0.00
33	B_2u	3167	3044	36.59
34	B_2u	3142	3019	0.56
35	B_2u	1602	1539	0.25
36	B_2u	1484	1426	12.25
37	B_2u	1311	1260	0.08
38	B_2u	1136	1092	5.96
39	B_2u	1072	1030	0.31
40	B_2u	728	700	0.33
41	B_2u	199	191	0.83
42	B_3g	3166	3043	0.00
43	B_3g	3141	3019	0.00
44	B_3g	1640	1577	0.00
45	B_3g	1487	1429	0.00
46	B_3g	1351	1298	0.00
47	B_3g	1101	1058	0.00
48	B_3g	1028	988	0.00
49	B_3g	630	605	0.00
50	B_3g	556	534	0.00
51	B_3u	888	853	7.32
52	B_3u	743	714	149.82
53	B_3u	366	351	3.26
54	B_3u	91	88	4.07

Unscaled Zero Point Vibrational Energy (zpe) 33795.4 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 32480.8 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 QCISD/3-21G*

A	B	C
0.09203	0.02182	0.01764

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

Geometric Data calculated at QCISD/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.724	0.775
C2	0.724	-0.775
C3	-0.724	0.775
C4	-0.724	-0.775
C5	1.460	1.938
C6	0.698	3.162
C7	-0.698	3.162
C8	-1.460	1.938
C9	1.460	-1.938
C10	0.698	-3.162
C11	-0.698	-3.162
C12	-1.460	-1.938
H13	2.549	1.961
H14	1.232	4.112
H15	-1.232	4.112
H16	-2.549	1.961
H17	2.549	-1.961
H18	1.232	-4.112
H19	-1.232	-4.112
H20	-2.549	-1.961

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		1.5501	1.4488	2.1218	1.3760	2.3866	2.7783	2.4745	2.8111	3.9367	4.1858	3.4831	2.1761	3.3754	3.8682	3.4815	3.2888	4.9135	5.2642	4.2664
C2	1.5501		2.1218	1.4488	2.8111	3.9367	4.1858	3.4831	1.3760	2.3866	2.7783	2.4745	3.2888	4.9135	5.2642	4.2664	2.1761	3.3754	3.8682	3.4815
C3	1.4488	2.1218		1.5501	2.4745	2.7783	2.3866	1.3760	3.4831	4.1858	3.9367	2.8111	3.4815	3.8682	3.3754	2.1761	4.2664	5.2642	4.9135	3.2888
C4	2.1218	1.4488	1.5501		3.4831	4.1858	3.9367	2.8111	2.4745	2.7783	2.3866	1.3760	4.2664	5.2642	4.9135	3.2888	3.4815	3.8682	3.3754	2.1761
C5	1.3760	2.8111	2.4745	3.4831		1.4410	2.4806	2.9194	3.8764	5.1562	5.5375	4.8527	1.0894	2.1859	3.4598	4.0086	4.0487	6.0546	6.6220	5.5923
C6	2.3866	3.9367	2.7783	4.1858	1.4410		1.3965	2.4806	5.1562	6.3231	6.4754	5.5375	2.2057	1.0901	2.1514	3.4618	5.4469	7.2932	7.5254	6.0652
C7	2.7783	4.1858	2.3866	3.9367	2.4806	1.3965		1.4410	5.5375	6.4754	6.3231	5.1562	3.4618	2.1514	1.0901	2.2057	6.0652	7.5254	7.2932	5.4469
C8	2.4745	3.4831	1.3760	2.8111	2.9194	2.4806	1.4410		4.8527	5.5375	5.1562	3.8764	4.0086	3.4598	2.1859	1.0894	5.5923	6.6220	6.0546	4.0487
C9	2.8111	1.3760	3.4831	2.4745	3.8764	5.1562	5.5375	4.8527		1.4410	2.4806	2.9194	4.0487	6.0546	6.6220	5.5923	1.0894	2.1859	3.4598	4.0086
C10	3.9367	2.3866	4.1858	2.7783	5.1562	6.3231	6.4754	5.5375	1.4410		1.3965	2.4806	5.4469	7.2932	7.5254	6.0652	2.2057	1.0901	2.1514	3.4618
C11	4.1858	2.7783	3.9367	2.3866	5.5375	6.4754	6.3231	5.1562	2.4806	1.3965		1.4410	6.0652	7.5254	7.2932	5.4469	3.4618	2.1514	1.0901	2.2057
C12	3.4831	2.4745	2.8111	1.3760	4.8527	5.5375	5.1562	3.8764	2.9194	2.4806	1.4410		5.5923	6.6220	6.0546	4.0487	4.0086	3.4598	2.1859	1.0894
H13	2.1761	3.2888	3.4815	4.2664	1.0894	2.2057	3.4618	4.0086	4.0487	5.4469	6.0652	5.5923		2.5220	4.3496	5.0976	3.9227	6.2146	7.1540	6.4322
H14	3.3754	4.9135	3.8682	5.2642	2.1859	1.0901	2.1514	3.4598	6.0546	7.2932	7.5254	6.6220	2.5220		2.4635	4.3496	6.2146	8.2243	8.5853	7.1540
H15	3.8682	5.2642	3.3754	4.9135	3.4598	2.1514	1.0901	2.1859	6.6220	7.5254	7.2932	6.0546	4.3496	2.4635		2.5220	7.1540	8.5853	8.2243	6.2146
H16	3.4815	4.2664	2.1761	3.2888	4.0086	3.4618	2.2057	1.0894	5.5923	6.0652	5.4469	4.0487	5.0976	4.3496	2.5220		6.4322	7.1540	6.2146	3.9227
H17	3.2888	2.1761	4.2664	3.4815	4.0487	5.4469	6.0652	5.5923	1.0894	2.2057	3.4618	4.0086	3.9227	6.2146	7.1540	6.4322		2.5220	4.3496	5.0976
H18	4.9135	3.3754	5.2642	3.8682	6.0546	7.2932	7.5254	6.6220	2.1859	1.0901	2.1514	3.4598	6.2146	8.2243	8.5853	7.1540	2.5220		2.4635	4.3496
H19	5.2642	3.8682	4.9135	3.3754	6.6220	7.5254	7.2932	6.0546	3.4598	2.1514	1.0901	2.1859	7.1540	8.5853	8.2243	6.2146	4.3496	2.4635		2.5220
H20	4.2664	3.4815	3.2888	2.1761	5.5923	6.0652	5.4469	4.0487	4.0086	3.4618	2.2057	1.0894	6.4322	7.1540	6.2146	3.9227	5.0976	4.3496	2.5220

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	147.700
C1	C3	C4	90.000	C1	C3	C8	122.300
C1	C5	C6	115.801	C1	C5	H13	123.517
C2	C1	C3	90.000	C2	C1	C5	147.700
C2	C4	C3	90.000	C2	C4	C12	122.300
C2	C9	C10	115.801	C2	C9	H17	123.517
C3	C1	C5	122.300	C3	C4	C12	147.700
C3	C8	C7	115.801	C3	C8	H16	123.517
C4	C2	C9	122.300	C4	C3	C8	147.700
C4	C12	C11	115.801	C4	C12	H20	123.517
C5	C6	C7	121.899	C5	C6	H14	118.797
C6	C5	H13	120.682	C6	C7	C8	121.899
C6	C7	H15	119.304	C7	C6	H14	119.304
C7	C8	H16	120.682	C8	C7	H15	118.797
C9	C10	C11	121.899	C9	C10	H18	118.797
C10	C9	H17	120.682	C10	C11	C12	121.899
C10	C11	H19	119.304	C11	C10	H18	119.304
C11	C12	H20	120.682	C12	C11	H19	118.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)