CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2	¹A

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-463.047015
Energy at 298.15K	-463.057268
HF Energy	-462.425737
Nuclear repulsion energy	601.065356

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3086	0.00
2	A	3203	3073	0.00
3	A	3186	3056	0.00
4	A	1649	1582	0.00
5	A	1546	1483	0.00
6	A	1314	1260	0.00
7	A	1214	1164	0.00
8	A	1056	1013	0.00
9	A	1022	981	0.00
10	A	987	947	0.00
11	A	864	829	0.00
12	A	757	726	0.00
13	A	421	404	0.00
14	A	314	301	0.00
15	A	67	64	0.00
16	B₁	3216	3085	31.95
17	B₁	3199	3070	16.38
18	B₁	3184	3055	8.12
19	B₁	1647	1580	12.14
20	B₁	1522	1460	31.56
21	B₁	1206	1157	0.45
22	B₁	1070	1026	2.37
23	B₁	1030	988	6.66
24	B₁	1014	973	0.42
25	B₁	986	946	0.68
26	B₁	864	829	0.37
27	B₁	623	597	7.09
28	B₁	415	398	0.40
29	B₂	3209	3078	40.98
30	B₂	3193	3063	2.92
31	B₂	1615	1550	4.43
32	B₂	1469	1409	8.29
33	B₂	1375	1319	0.50
34	B₂	1316	1262	2.38
35	B₂	1186	1138	0.03
36	B₂	1104	1060	7.17
37	B₂	997	957	0.08
38	B₂	947	908	1.37
39	B₂	800	767	7.17
40	B₂	714	685	8.91
41	B₂	638	613	0.05
42	B₂	559	536	2.75
43	B₂	269	258	0.02
44	B₂	126	121	0.10
45	B₃	3206	3076	6.90
46	B₃	3190	3060	0.00
47	B₃	1630	1564	0.20
48	B₃	1496	1435	1.39
49	B₃	1363	1307	0.10
50	B₃	1354	1299	0.00
51	B₃	1186	1138	0.00
52	B₃	1109	1064	0.68
53	B₃	998	957	0.10
54	B₃	929	892	2.62
55	B₃	758	727	81.57
56	B₃	717	688	47.41
57	B₃	626	601	0.00
58	B₃	502	481	7.50
59	B₃	370	355	0.33
60	B₃	95	91	0.82

Unscaled Zero Point Vibrational Energy (zpe) 39917.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 38296.8 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 B2PLYP/cc-pVTZ

A	B	C
0.09605	0.01833	0.01598

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.740
C2	0.000	0.000	-0.740
C3	-0.445	1.115	1.459
C4	0.445	-1.115	1.459
C5	-0.445	-1.115	-1.459
C6	0.445	1.115	-1.459
C7	-0.445	1.116	2.849
C8	0.445	-1.116	2.849
C9	-0.445	-1.116	-2.849
C10	0.445	1.116	-2.849
C11	0.000	0.000	3.549
C12	0.000	0.000	-3.549
H13	-0.813	1.977	0.922
H14	0.813	-1.977	0.922
H15	-0.813	-1.977	-0.922
H16	0.813	1.977	-0.922
H17	-0.790	1.988	3.386
H18	0.790	-1.988	3.386
H19	-0.790	-1.988	-3.386
H20	0.790	1.988	-3.386
H21	0.000	0.000	4.629
H22	0.000	0.000	-4.629

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
C1		1.4801	1.3995	1.3995	2.5055	2.5055	2.4269	2.4269	3.7846	3.7846	2.8089	4.2890	2.1457	2.1457	2.7079	2.7079	3.4025	3.4025	4.6476	4.6476	3.8894	5.3695
C2	1.4801		2.5055	2.5055	1.3995	1.3995	3.7846	3.7846	2.4269	2.4269	4.2890	2.8089	2.7079	2.7079	2.1457	2.1457	4.6476	4.6476	3.4025	3.4025	5.3695	3.8894
C3	1.3995	2.5055		2.4015	3.6731	3.0505	1.3898	2.7751	4.8514	4.3986	2.4103	5.1499	1.0806	3.3817	3.9204	2.8270	2.1433	3.8560	5.7640	5.0753	3.3902	6.2058
C4	1.3995	2.5055	2.4015		3.0505	3.6731	2.7751	1.3898	4.3986	4.8514	2.4103	5.1499	3.3817	1.0806	2.8270	3.9204	3.8560	2.1433	5.0753	5.7640	3.3902	6.2058
C5	2.5055	1.3995	3.6731	3.0505		2.4015	4.8514	4.3986	1.3898	2.7751	5.1499	2.4103	3.9204	2.8270	1.0806	3.3817	5.7640	5.0753	2.1433	3.8560	6.2058	3.3902
C6	2.5055	1.3995	3.0505	3.6731	2.4015		4.3986	4.8514	2.7751	1.3898	5.1499	2.4103	2.8270	3.9204	3.3817	1.0806	5.0753	5.7640	3.8560	2.1433	6.2058	3.3902
C7	2.4269	3.7846	1.3898	2.7751	4.8514	4.3986		2.4024	6.1192	5.7666	1.3904	6.5096	2.1429	3.8554	4.8909	4.0669	1.0809	3.3834	6.9732	6.4154	2.1479	7.5742
C8	2.4269	3.7846	2.7751	1.3898	4.3986	4.8514	2.4024		5.7666	6.1192	1.3904	6.5096	3.8554	2.1429	4.0669	4.8909	3.3834	1.0809	6.4154	6.9732	2.1479	7.5742
C9	3.7846	2.4269	4.8514	4.3986	1.3898	2.7751	6.1192	5.7666		2.4024	6.5096	1.3904	4.8909	4.0669	2.1429	3.8554	6.9732	6.4154	1.0809	3.3834	7.5742	2.1479
C10	3.7846	2.4269	4.3986	4.8514	2.7751	1.3898	5.7666	6.1192	2.4024		6.5096	1.3904	4.0669	4.8909	3.8554	2.1429	6.4154	6.9732	3.3834	1.0809	7.5742	2.1479
C11	2.8089	4.2890	2.4103	2.4103	5.1499	5.1499	1.3904	1.3904	6.5096	6.5096		7.0979	3.3873	3.3873	4.9556	4.9556	2.1454	2.1454	7.2574	7.2574	1.0805	8.1784
C12	4.2890	2.8089	5.1499	5.1499	2.4103	2.4103	6.5096	6.5096	1.3904	1.3904	7.0979		4.9556	4.9556	3.3873	3.3873	7.2574	7.2574	2.1454	2.1454	8.1784	1.0805
H13	2.1457	2.7079	1.0806	3.3817	3.9204	2.8270	2.1429	3.8554	4.8909	4.0669	3.3873	4.9556		4.2761	4.3634	2.4578	2.4644	4.9363	5.8550	4.5961	4.2801	5.9486
H14	2.1457	2.7079	3.3817	1.0806	2.8270	3.9204	3.8554	2.1429	4.0669	4.8909	3.3873	4.9556	4.2761		2.4578	4.3634	4.9363	2.4644	4.5961	5.8550	4.2801	5.9486
H15	2.7079	2.1457	3.9204	2.8270	1.0806	3.3817	4.8909	4.0669	2.1429	3.8554	4.9556	3.3873	4.3634	2.4578		4.2761	5.8550	4.5961	2.4644	4.9363	5.9486	4.2801
H16	2.7079	2.1457	2.8270	3.9204	3.3817	1.0806	4.0669	4.8909	3.8554	2.1429	4.9556	3.3873	2.4578	4.3634	4.2761		4.5961	5.8550	4.9363	2.4644	5.9486	4.2801
H17	3.4025	4.6476	2.1433	3.8560	5.7640	5.0753	1.0809	3.3834	6.9732	6.4154	2.1454	7.2574	2.4644	4.9363	5.8550	4.5961		4.2785	7.8529	6.9538	2.4744	8.2960
H18	3.4025	4.6476	3.8560	2.1433	5.0753	5.7640	3.3834	1.0809	6.4154	6.9732	2.1454	7.2574	4.9363	2.4644	4.5961	5.8550	4.2785		6.9538	7.8529	2.4744	8.2960
H19	4.6476	3.4025	5.7640	5.0753	2.1433	3.8560	6.9732	6.4154	1.0809	3.3834	7.2574	2.1454	5.8550	4.5961	2.4644	4.9363	7.8529	6.9538		4.2785	8.2960	2.4744
H20	4.6476	3.4025	5.0753	5.7640	3.8560	2.1433	6.4154	6.9732	3.3834	1.0809	7.2574	2.1454	4.5961	5.8550	4.9363	2.4644	6.9538	7.8529	4.2785		8.2960	2.4744
H21	3.8894	5.3695	3.3902	3.3902	6.2058	6.2058	2.1479	2.1479	7.5742	7.5742	1.0805	8.1784	4.2801	4.2801	5.9486	5.9486	2.4744	2.4744	8.2960	8.2960		9.2590
H22	5.3695	3.8894	6.2058	6.2058	3.3902	3.3902	7.5742	7.5742	2.1479	2.1479	8.1784	1.0805	5.9486	5.9486	4.2801	4.2801	8.2960	8.2960	2.4744	2.4744	9.2590

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.911	C1	C2	C6	120.911
C1	C3	C7	120.931	C1	C3	H13	119.252
C1	C4	C8	120.931	C1	C4	H14	119.252
C2	C1	C3	120.911	C2	C1	C4	120.911
C2	C5	C9	120.931	C2	C5	H15	119.252
C2	C6	C10	120.931	C2	C6	H16	119.252
C3	C1	C4	118.178	C3	C7	C11	120.217
C3	C7	H17	119.816	C4	C8	C11	120.217
C4	C8	H18	119.816	C5	C2	C6	118.178
C5	C9	C12	120.217	C5	C9	H19	119.816
C6	C10	C12	120.217	C6	C10	H20	119.816
C7	C3	H13	119.803	C7	C11	C8	119.528
C7	C11	H21	120.236	C8	C4	H14	119.803
C8	C11	H21	120.236	C9	C5	H15	119.803
C9	C12	C10	119.528	C9	C12	H22	120.236
C10	C6	H16	119.803	C10	C12	H22	120.236
C11	C7	H17	119.968	C11	C8	H18	119.968
C12	C9	H19	119.968	C12	C10	H20	119.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.056
2	C	0.056
3	C	-0.151
4	C	-0.151
5	C	-0.151
6	C	-0.151
7	C	-0.125
8	C	-0.125
9	C	-0.125
10	C	-0.125
11	C	-0.141
12	C	-0.141
13	H	0.127
14	H	0.127
15	H	0.127
16	H	0.127
17	H	0.127
18	H	0.127
19	H	0.127
20	H	0.127
21	H	0.128
22	H	0.128

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.597	0.000	0.000
y	0.000	19.268	0.000
z	0.000	0.000	29.451

<r²> (average value of r²) Å²

<r²>	643.391
(<r²>)^1/2	25.365

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: B2PLYP/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 C12H10 (biphenyl)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)