CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-463.291719
Energy at 298.15K	-463.302050
HF Energy	-463.291719
Nuclear repulsion energy	602.643479

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3084	0.00
2	A	3210	3069	0.00
3	A	3194	3053	0.00
4	A	1683	1609	0.00
5	A	1562	1493	0.00
6	A	1321	1263	0.00
7	A	1223	1169	0.00
8	A	1068	1021	0.00
9	A	1031	985	0.00
10	A	1009	965	0.00
11	A	873	835	0.00
12	A	765	731	0.00
13	A	424	406	0.00
14	A	317	303	0.00
15	A	68	65	0.00
16	B₁	3225	3083	32.16
17	B₁	3208	3066	16.07
18	B₁	3193	3052	9.03
19	B₁	1679	1605	13.78
20	B₁	1535	1467	35.63
21	B₁	1215	1161	0.53
22	B₁	1082	1034	3.36
23	B₁	1039	993	7.43
24	B₁	1026	981	0.18
25	B₁	1008	963	0.81
26	B₁	872	834	0.32
27	B₁	630	602	6.75
28	B₁	417	399	0.32
29	B₂	3216	3074	42.89
30	B₂	3200	3059	1.10
31	B₂	1644	1572	4.02
32	B₂	1478	1413	9.41
33	B₂	1366	1306	1.14
34	B₂	1304	1247	1.03
35	B₂	1184	1132	0.07
36	B₂	1115	1066	8.78
37	B₂	1023	978	0.08
38	B₂	960	918	1.46
39	B₂	809	773	5.44
40	B₂	720	688	11.33
41	B₂	642	614	0.05
42	B₂	565	540	3.26
43	B₂	272	260	0.03
44	B₂	127	121	0.13
45	B₃	3214	3073	7.43
46	B₃	3197	3057	0.03
47	B₃	1662	1588	0.20
48	B₃	1506	1440	1.49
49	B₃	1364	1304	0.03
50	B₃	1329	1271	0.04
51	B₃	1184	1132	0.01
52	B₃	1117	1068	0.71
53	B₃	1022	977	0.07
54	B₃	939	898	3.84
55	B₃	765	731	47.79
56	B₃	723	691	84.24
57	B₃	630	602	0.00
58	B₃	509	486	8.27
59	B₃	371	355	0.31
60	B₃	90	86	0.96

Unscaled Zero Point Vibrational Energy (zpe) 40173.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 38405.5 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 wB97X-D/cc-pVTZ

A	B	C
0.09666	0.01840	0.01609

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

Geometric Data calculated at wB97X-D/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	-0.447	1.109	1.456
C4	0.447	-1.109	1.456
C5	-0.447	-1.109	-1.456
C6	0.447	1.109	-1.456
C7	-0.446	1.110	2.840
C8	0.446	-1.110	2.840
C9	-0.446	-1.110	-2.840
C10	0.446	1.110	-2.840
C11	0.000	0.000	3.537
C12	0.000	0.000	-3.537
H13	-0.818	1.971	0.919
H14	0.818	-1.971	0.919
H15	-0.818	-1.971	-0.919
H16	0.818	1.971	-0.919
H17	-0.794	1.982	3.377
H18	0.794	-1.982	3.377
H19	-0.794	-1.982	-3.377
H20	0.794	1.982	-3.377
H21	0.000	0.000	4.619
H22	0.000	0.000	-4.619

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		1.4809	1.3935	1.3935	2.5006	2.5006	2.4167	2.4167	3.7752	3.7752	2.7970	4.2779	2.1419	2.1419	2.7034	2.7034	3.3929	3.3929	4.6383	4.6383	3.8782	5.3591
C2	1.4809		2.5006	2.5006	1.3935	1.3935	3.7752	3.7752	2.4167	2.4167	4.2779	2.7970	2.7034	2.7034	2.1419	2.1419	4.6383	4.6383	3.3929	3.3929	5.3591	3.8782
C3	1.3935	2.5006		2.3919	3.6602	3.0456	1.3845	2.7642	4.8352	4.3877	2.4009	5.1343	1.0814	3.3734	3.9071	2.8251	2.1388	3.8457	5.7475	5.0654	3.3816	6.1910
C4	1.3935	2.5006	2.3919		3.0456	3.6602	2.7642	1.3845	4.3877	4.8352	2.4009	5.1343	3.3734	1.0814	2.8251	3.9071	3.8457	2.1388	5.0654	5.7475	3.3816	6.1910
C5	2.5006	1.3935	3.6602	3.0456		2.3919	4.8352	4.3877	1.3845	2.7642	5.1343	2.4009	3.9071	2.8251	1.0814	3.3734	5.7475	5.0654	2.1388	3.8457	6.1910	3.3816
C6	2.5006	1.3935	3.0456	3.6602	2.3919		4.3877	4.8352	2.7642	1.3845	5.1343	2.4009	2.8251	3.9071	3.3734	1.0814	5.0654	5.7475	3.8457	2.1388	6.1910	3.3816
C7	2.4167	3.7752	1.3845	2.7642	4.8352	4.3877		2.3930	6.0988	5.7500	1.3849	6.4889	2.1383	3.8455	4.8748	4.0581	1.0815	3.3748	6.9526	6.3994	2.1436	7.5542
C8	2.4167	3.7752	2.7642	1.3845	4.3877	4.8352	2.3930		5.7500	6.0988	1.3849	6.4889	3.8455	2.1383	4.0581	4.8748	3.3748	1.0815	6.3994	6.9526	2.1436	7.5542
C9	3.7752	2.4167	4.8352	4.3877	1.3845	2.7642	6.0988	5.7500		2.3930	6.4889	1.3849	4.8748	4.0581	2.1383	3.8455	6.9526	6.3994	1.0815	3.3748	7.5542	2.1436
C10	3.7752	2.4167	4.3877	4.8352	2.7642	1.3845	5.7500	6.0988	2.3930		6.4889	1.3849	4.0581	4.8748	3.8455	2.1383	6.3994	6.9526	3.3748	1.0815	7.5542	2.1436
C11	2.7970	4.2779	2.4009	2.4009	5.1343	5.1343	1.3849	1.3849	6.4889	6.4889		7.0749	3.3785	3.3785	4.9409	4.9409	2.1413	2.1413	7.2368	7.2368	1.0812	8.1561
C12	4.2779	2.7970	5.1343	5.1343	2.4009	2.4009	6.4889	6.4889	1.3849	1.3849	7.0749		4.9409	4.9409	3.3785	3.3785	7.2368	7.2368	2.1413	2.1413	8.1561	1.0812
H13	2.1419	2.7034	1.0814	3.3734	3.9071	2.8251	2.1383	3.8455	4.8748	4.0581	3.3785	4.9409		4.2690	4.3500	2.4602	2.4587	4.9269	5.8384	4.5882	4.2716	5.9345
H14	2.1419	2.7034	3.3734	1.0814	2.8251	3.9071	3.8455	2.1383	4.0581	4.8748	3.3785	4.9409	4.2690		2.4602	4.3500	4.9269	2.4587	4.5882	5.8384	4.2716	5.9345
H15	2.7034	2.1419	3.9071	2.8251	1.0814	3.3734	4.8748	4.0581	2.1383	3.8455	4.9409	3.3785	4.3500	2.4602		4.2690	5.8384	4.5882	2.4587	4.9269	5.9345	4.2716
H16	2.7034	2.1419	2.8251	3.9071	3.3734	1.0814	4.0581	4.8748	3.8455	2.1383	4.9409	3.3785	2.4602	4.3500	4.2690		4.5882	5.8384	4.9269	2.4587	5.9345	4.2716
H17	3.3929	4.6383	2.1388	3.8457	5.7475	5.0654	1.0815	3.3748	6.9526	6.3994	2.1413	7.2368	2.4587	4.9269	5.8384	4.5882		4.2706	7.8319	6.9384	2.4700	8.2761
H18	3.3929	4.6383	3.8457	2.1388	5.0654	5.7475	3.3748	1.0815	6.3994	6.9526	2.1413	7.2368	4.9269	2.4587	4.5882	5.8384	4.2706		6.9384	7.8319	2.4700	8.2761
H19	4.6383	3.3929	5.7475	5.0654	2.1388	3.8457	6.9526	6.3994	1.0815	3.3748	7.2368	2.1413	5.8384	4.5882	2.4587	4.9269	7.8319	6.9384		4.2706	8.2761	2.4700
H20	4.6383	3.3929	5.0654	5.7475	3.8457	2.1388	6.3994	6.9526	3.3748	1.0815	7.2368	2.1413	4.5882	5.8384	4.9269	2.4587	6.9384	7.8319	4.2706		8.2761	2.4700
H21	3.8782	5.3591	3.3816	3.3816	6.1910	6.1910	2.1436	2.1436	7.5542	7.5542	1.0812	8.1561	4.2716	4.2716	5.9345	5.9345	2.4700	2.4700	8.2761	8.2761		9.2374
H22	5.3591	3.8782	6.1910	6.1910	3.3816	3.3816	7.5542	7.5542	2.1436	2.1436	8.1561	1.0812	5.9345	5.9345	4.2716	4.2716	8.2761	8.2761	2.4700	2.4700	9.2374

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.880	C1	C2	C6	120.880
C1	C3	C7	120.903	C1	C3	H13	119.332
C1	C4	C8	120.903	C1	C4	H14	119.332
C2	C1	C3	120.880	C2	C1	C4	120.880
C2	C5	C9	120.903	C2	C5	H15	119.332
C2	C6	C10	120.903	C2	C6	H16	119.332
C3	C1	C4	118.240	C3	C7	C11	120.210
C3	C7	H17	119.795	C4	C8	C11	120.210
C4	C8	H18	119.795	C5	C2	C6	118.240
C5	C9	C12	120.210	C5	C9	H19	119.795
C6	C10	C12	120.210	C6	C10	H20	119.795
C7	C3	H13	119.753	C7	C11	C8	119.534
C7	C11	H21	120.233	C8	C4	H14	119.753
C8	C11	H21	120.233	C9	C5	H15	119.753
C9	C12	C10	119.534	C9	C12	H22	120.233
C10	C6	H16	119.753	C10	C12	H22	120.233
C11	C7	H17	119.995	C11	C8	H18	119.995
C12	C9	H19	119.995	C12	C10	H20	119.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.067
2	C	0.067
3	C	-0.152
4	C	-0.152
5	C	-0.152
6	C	-0.152
7	C	-0.114
8	C	-0.114
9	C	-0.114
10	C	-0.114
11	C	-0.128
12	C	-0.128
13	H	0.123
14	H	0.123
15	H	0.123
16	H	0.123
17	H	0.114
18	H	0.114
19	H	0.114
20	H	0.114
21	H	0.117
22	H	0.117

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	-74.368	0.000	0.000
y	0.000	-63.251	0.000
z	0.000	0.000	-61.548

Traceless
	x	y	z
x	-11.969	0.000	0.000
y	0.000	4.708	0.000
z	0.000	0.000	7.261

Polar
3z²-r²	14.522
x²-y²	-11.118
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	10.710	0.000	0.000
y	0.000	19.092	0.000
z	0.000	0.000	28.699

<r²> (average value of r²) Å²

<r²>	639.711
(<r²>)^1/2	25.293

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)