CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-463.159757
Energy at 298.15K	-463.169940
Nuclear repulsion energy	598.641155

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3103	0.00
2	A	3201	3089	0.00
3	A	3184	3073	0.00
4	A	1668	1609	0.00
5	A	1542	1488	0.00
6	A	1314	1268	0.00
7	A	1198	1156	0.00
8	A	1059	1022	0.00
9	A	1014	978	0.00
10	A	987	953	0.00
11	A	859	829	0.00
12	A	755	728	0.00
13	A	417	402	0.00
14	A	313	302	0.00
15	A	65	63	0.00
16	B₁	3215	3103	28.99
17	B₁	3199	3087	19.09
18	B₁	3183	3072	7.41
19	B₁	1668	1609	11.04
20	B₁	1510	1457	30.47
21	B₁	1191	1149	0.65
22	B₁	1068	1031	4.73
23	B₁	1031	995	4.32
24	B₁	1007	972	2.08
25	B₁	987	952	0.80
26	B₁	859	829	0.49
27	B₁	617	595	7.58
28	B₁	411	397	0.37
29	B₂	3207	3095	39.56
30	B₂	3191	3080	2.55
31	B₂	1631	1574	3.48
32	B₂	1460	1409	8.72
33	B₂	1377	1329	0.01
34	B₂	1305	1259	2.88
35	B₂	1170	1129	0.04
36	B₂	1103	1064	10.17
37	B₂	1006	971	0.05
38	B₂	944	911	0.96
39	B₂	799	771	4.94
40	B₂	713	688	8.26
41	B₂	632	610	0.02
42	B₂	558	538	2.52
43	B₂	267	258	0.02
44	B₂	124	120	0.09
45	B₃	3206	3093	6.86
46	B₃	3189	3077	0.01
47	B₃	1648	1590	0.14
48	B₃	1486	1434	1.32
49	B₃	1375	1327	0.01
50	B₃	1330	1284	0.02
51	B₃	1170	1129	0.00
52	B₃	1104	1066	0.89
53	B₃	1007	972	0.09
54	B₃	926	893	2.30
55	B₃	756	730	54.65
56	B₃	716	691	50.45
57	B₃	621	599	0.00
58	B₃	501	484	6.53
59	B₃	367	354	0.29
60	B₃	94	91	0.74

Unscaled Zero Point Vibrational Energy (zpe) 39859.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 38464.3 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 B3PW91/cc-pVDZ

A	B	C
0.09532	0.01818	0.01588

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.742
C2	0.000	0.000	-0.742
C3	-0.414	1.132	1.464
C4	0.414	-1.132	1.464
C5	-0.414	-1.132	-1.464
C6	0.414	1.132	-1.464
C7	-0.414	1.132	2.858
C8	0.414	-1.132	2.858
C9	-0.414	-1.132	-2.858
C10	0.414	1.132	-2.858
C11	0.000	0.000	3.561
C12	0.000	0.000	-3.561
H13	-0.765	2.014	0.923
H14	0.765	-2.014	0.923
H15	-0.765	-2.014	-0.923
H16	0.765	2.014	-0.923
H17	-0.749	2.020	3.398
H18	0.749	-2.020	3.398
H19	-0.749	-2.020	-3.398
H20	0.749	2.020	-3.398
H21	0.000	0.000	4.654
H22	0.000	0.000	-4.654

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		1.4833	1.4047	1.4047	2.5130	2.5130	2.4351	2.4351	3.7957	3.7957	2.8196	4.3029	2.1619	2.1619	2.7228	2.7228	3.4204	3.4204	4.6669	4.6669	3.9119	5.3952
C2	1.4833		2.5130	2.5130	1.4047	1.4047	3.7957	3.7957	2.4351	2.4351	4.3029	2.8196	2.7228	2.7228	2.1619	2.1619	4.6669	4.6669	3.4204	3.4204	5.3952	3.9119
C3	1.4047	2.5130		2.4100	3.7001	3.0422	1.3940	2.7843	4.8781	4.3999	2.4191	5.1674	1.0924	3.4023	3.9642	2.8048	2.1550	3.8768	5.8036	5.0773	3.4099	6.2347
C4	1.4047	2.5130	2.4100		3.0422	3.7001	2.7843	1.3940	4.3999	4.8781	2.4191	5.1674	3.4023	1.0924	2.8048	3.9642	3.8768	2.1550	5.0773	5.8036	3.4099	6.2347
C5	2.5130	1.4047	3.7001	3.0422		2.4100	4.8781	4.3999	1.3940	2.7843	5.1674	2.4191	3.9642	2.8048	1.0924	3.4023	5.8036	5.0773	2.1550	3.8768	6.2347	3.4099
C6	2.5130	1.4047	3.0422	3.7001	2.4100		4.3999	4.8781	2.7843	1.3940	5.1674	2.4191	2.8048	3.9642	3.4023	1.0924	5.0773	5.8036	3.8768	2.1550	6.2347	3.4099
C7	2.4351	3.7957	1.3940	2.7843	4.8781	4.3999		2.4106	6.1471	5.7749	1.3957	6.5310	2.1545	3.8765	4.9309	4.0577	1.0926	3.4033	7.0128	6.4246	2.1629	7.6072
C8	2.4351	3.7957	2.7843	1.3940	4.3999	4.8781	2.4106		5.7749	6.1471	1.3957	6.5310	3.8765	2.1545	4.0577	4.9309	3.4033	1.0926	6.4246	7.0128	2.1629	7.6072
C9	3.7957	2.4351	4.8781	4.3999	1.3940	2.7843	6.1471	5.7749		2.4106	6.5310	1.3957	4.9309	4.0577	2.1545	3.8765	7.0128	6.4246	1.0926	3.4033	7.6072	2.1629
C10	3.7957	2.4351	4.3999	4.8781	2.7843	1.3940	5.7749	6.1471	2.4106		6.5310	1.3957	4.0577	4.9309	3.8765	2.1545	6.4246	7.0128	3.4033	1.0926	7.6072	2.1629
C11	2.8196	4.3029	2.4191	2.4191	5.1674	5.1674	1.3957	1.3957	6.5310	6.5310		7.1226	3.4058	3.4058	4.9753	4.9753	2.1610	2.1610	7.2852	7.2852	1.0923	8.2149
C12	4.3029	2.8196	5.1674	5.1674	2.4191	2.4191	6.5310	6.5310	1.3957	1.3957	7.1226		4.9753	4.9753	3.4058	3.4058	7.2852	7.2852	2.1610	2.1610	8.2149	1.0923
H13	2.1619	2.7228	1.0924	3.4023	3.9642	2.8048	2.1545	3.8765	4.9309	4.0577	3.4058	4.9753		4.3085	4.4310	2.3982	2.4746	4.9690	5.9118	4.5790	4.3075	5.9786
H14	2.1619	2.7228	3.4023	1.0924	2.8048	3.9642	3.8765	2.1545	4.0577	4.9309	3.4058	4.9753	4.3085		2.3982	4.4310	4.9690	2.4746	4.5790	5.9118	4.3075	5.9786
H15	2.7228	2.1619	3.9642	2.8048	1.0924	3.4023	4.9309	4.0577	2.1545	3.8765	4.9753	3.4058	4.4310	2.3982		4.3085	5.9118	4.5790	2.4746	4.9690	5.9786	4.3075
H16	2.7228	2.1619	2.8048	3.9642	3.4023	1.0924	4.0577	4.9309	3.8765	2.1545	4.9753	3.4058	2.3982	4.4310	4.3085		4.5790	5.9118	4.9690	2.4746	5.9786	4.3075
H17	3.4204	4.6669	2.1550	3.8768	5.8036	5.0773	1.0926	3.4033	7.0128	6.4246	2.1610	7.2852	2.4746	4.9690	5.9118	4.5790		4.3096	7.9064	6.9592	2.4940	8.3349
H18	3.4204	4.6669	3.8768	2.1550	5.0773	5.8036	3.4033	1.0926	6.4246	7.0128	2.1610	7.2852	4.9690	2.4746	4.5790	5.9118	4.3096		6.9592	7.9064	2.4940	8.3349
H19	4.6669	3.4204	5.8036	5.0773	2.1550	3.8768	7.0128	6.4246	1.0926	3.4033	7.2852	2.1610	5.9118	4.5790	2.4746	4.9690	7.9064	6.9592		4.3096	8.3349	2.4940
H20	4.6669	3.4204	5.0773	5.8036	3.8768	2.1550	6.4246	7.0128	3.4033	1.0926	7.2852	2.1610	4.5790	5.9118	4.9690	2.4746	6.9592	7.9064	4.3096		8.3349	2.4940
H21	3.9119	5.3952	3.4099	3.4099	6.2347	6.2347	2.1629	2.1629	7.6072	7.6072	1.0923	8.2149	4.3075	4.3075	5.9786	5.9786	2.4940	2.4940	8.3349	8.3349		9.3071
H22	5.3952	3.9119	6.2347	6.2347	3.4099	3.4099	7.6072	7.6072	2.1629	2.1629	8.2149	1.0923	5.9786	5.9786	4.3075	4.3075	8.3349	8.3349	2.4940	2.4940	9.3071

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.928	C1	C2	C6	120.928
C1	C3	C7	120.941	C1	C3	H13	119.417
C1	C4	C8	120.941	C1	C4	H14	119.417
C2	C1	C3	120.928	C2	C1	C4	120.928
C2	C5	C9	120.941	C2	C5	H15	119.417
C2	C6	C10	120.941	C2	C6	H16	119.417
C3	C1	C4	118.144	C3	C7	C11	120.265
C3	C7	H17	119.657	C4	C8	C11	120.265
C4	C8	H18	119.657	C5	C2	C6	118.144
C5	C9	C12	120.265	C5	C9	H19	119.657
C6	C10	C12	120.265	C6	C10	H20	119.657
C7	C3	H13	119.623	C7	C11	C8	119.443
C7	C11	H21	120.279	C8	C4	H14	119.623
C8	C11	H21	120.279	C9	C5	H15	119.623
C9	C12	C10	119.443	C9	C12	H22	120.279
C10	C6	H16	119.623	C10	C12	H22	120.279
C11	C7	H17	120.075	C11	C8	H18	120.075
C12	C9	H19	120.075	C12	C10	H20	120.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.000
2	C	0.000
3	C	-0.010
4	C	-0.010
5	C	-0.010
6	C	-0.010
7	C	0.009
8	C	0.009
9	C	0.009
10	C	0.009
11	C	-0.000
12	C	-0.000
13	H	-0.004
14	H	-0.004
15	H	-0.004
16	H	-0.004
17	H	0.004
18	H	0.004
19	H	0.004
20	H	0.004
21	H	0.002
22	H	0.002

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	-74.147	0.000	0.000
y	0.000	-63.023	0.000
z	0.000	0.000	-61.112

Traceless
	x	y	z
x	-12.080	0.000	0.000
y	0.000	4.606	0.000
z	0.000	0.000	7.473

Polar
3z²-r²	14.947
x²-y²	-11.124
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	8.590	0.000	0.000
y	0.000	18.504	0.000
z	0.000	0.000	29.088

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)