CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-460.253946
Energy at 298.15K	-460.264805
HF Energy	-460.253946
Nuclear repulsion energy	602.571877

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3390	3045	0.00
2	A	3375	3032	0.00
3	A	3354	3013	0.00
4	A	1816	1631	0.00
5	A	1684	1513	0.00
6	A	1406	1263	0.00
7	A	1307	1174	0.00
8	A	1133	1018	0.00
9	A	1105	993	0.00
10	A	1089	979	0.00
11	A	960	863	0.00
12	A	807	725	0.00
13	A	462	415	0.00
14	A	330	297	0.00
15	A	67	60	0.00
16	B₁	3388	3044	44.81
17	B₁	3371	3029	49.48
18	B₁	3353	3013	7.71
19	B₁	1805	1622	15.57
20	B₁	1658	1489	44.12
21	B₁	1302	1170	0.40
22	B₁	1152	1035	0.90
23	B₁	1103	991	1.26
24	B₁	1100	989	4.68
25	B₁	1085	974	0.15
26	B₁	959	862	0.11
27	B₁	669	601	7.90
28	B₁	454	408	0.29
29	B₂	3381	3038	67.36
30	B₂	3363	3021	8.24
31	B₂	1769	1590	5.81
32	B₂	1595	1433	11.71
33	B₂	1465	1316	2.57
34	B₂	1325	1190	0.09
35	B₂	1206	1084	0.01
36	B₂	1186	1066	4.25
37	B₂	1125	1011	0.07
38	B₂	1053	946	1.24
39	B₂	879	790	10.05
40	B₂	781	702	10.48
41	B₂	686	616	0.05
42	B₂	609	548	3.00
43	B₂	298	268	0.06
44	B₂	131	118	0.13
45	B₃	3379	3036	16.69
46	B₃	3360	3019	0.05
47	B₃	1787	1605	0.26
48	B₃	1625	1460	2.50
49	B₃	1480	1330	0.03
50	B₃	1337	1201	0.02
51	B₃	1224	1100	0.07
52	B₃	1183	1063	0.21
53	B₃	1125	1011	0.25
54	B₃	1034	929	3.77
55	B₃	836	751	96.32
56	B₃	780	701	35.21
57	B₃	674	606	0.00
58	B₃	553	497	6.85
59	B₃	391	352	0.10
60	B₃	105	94	0.77

Unscaled Zero Point Vibrational Energy (zpe) 42702.1 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 38367.8 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 HF/6-31G*

A	B	C
0.09690	0.01825	0.01613

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

Geometric Data calculated at HF/6-31G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.746
C2	0.000	0.000	-0.746
C3	-0.462	1.103	1.459
C4	0.462	-1.103	1.459
C5	-0.462	-1.103	-1.459
C6	0.462	1.103	-1.459
C7	-0.462	1.104	2.844
C8	0.462	-1.104	2.844
C9	-0.462	-1.104	-2.844
C10	0.462	1.104	-2.844
C11	0.000	0.000	3.542
C12	0.000	0.000	-3.542
H13	-0.842	1.957	0.928
H14	0.842	-1.957	0.928
H15	-0.842	-1.957	-0.928
H16	0.842	1.957	-0.928
H17	-0.830	1.963	3.376
H18	0.830	-1.963	3.376
H19	-0.830	-1.963	-3.376
H20	0.830	1.963	-3.376
H21	0.000	0.000	4.618
H22	0.000	0.000	-4.618

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		1.4911	1.3928	1.3928	2.5084	2.5084	2.4157	2.4157	3.7838	3.7838	2.7968	4.2879	2.1384	2.1384	2.7095	2.7095	3.3856	3.3856	4.6402	4.6402	3.8721	5.3633
C2	1.4911		2.5084	2.5084	1.3928	1.3928	3.7838	3.7838	2.4157	2.4157	4.2879	2.7968	2.7095	2.7095	2.1384	2.1384	4.6402	4.6402	3.3856	3.3856	5.3633	3.8721
C3	1.3928	2.5084		2.3918	3.6587	3.0618	1.3847	2.7641	4.8363	4.4017	2.4018	5.1428	1.0752	3.3686	3.9000	2.8517	2.1328	3.8397	5.7376	5.0786	3.3771	6.1937
C4	1.3928	2.5084	2.3918		3.0618	3.6587	2.7641	1.3847	4.4017	4.8363	2.4018	5.1428	3.3686	1.0752	2.8517	3.9000	3.8397	2.1328	5.0786	5.7376	3.3771	6.1937
C5	2.5084	1.3928	3.6587	3.0618		2.3918	4.8363	4.4017	1.3847	2.7641	5.1428	2.4018	3.9000	2.8517	1.0752	3.3686	5.7376	5.0786	2.1328	3.8397	6.1937	3.3771
C6	2.5084	1.3928	3.0618	3.6587	2.3918		4.4017	4.8363	2.7641	1.3847	5.1428	2.4018	2.8517	3.9000	3.3686	1.0752	5.0786	5.7376	3.8397	2.1328	6.1937	3.3771
C7	2.4157	3.7838	1.3847	2.7641	4.8363	4.4017		2.3928	6.1015	5.7629	1.3852	6.4976	2.1315	3.8392	4.8728	4.0818	1.0756	3.3698	6.9450	6.4110	2.1394	7.5572
C8	2.4157	3.7838	2.7641	1.3847	4.4017	4.8363	2.3928		5.7629	6.1015	1.3852	6.4976	3.8392	2.1315	4.0818	4.8728	3.3698	1.0756	6.4110	6.9450	2.1394	7.5572
C9	3.7838	2.4157	4.8363	4.4017	1.3847	2.7641	6.1015	5.7629		2.3928	6.4976	1.3852	4.8728	4.0818	2.1315	3.8392	6.9450	6.4110	1.0756	3.3698	7.5572	2.1394
C10	3.7838	2.4157	4.4017	4.8363	2.7641	1.3847	5.7629	6.1015	2.3928		6.4976	1.3852	4.0818	4.8728	3.8392	2.1315	6.4110	6.9450	3.3698	1.0756	7.5572	2.1394
C11	2.7968	4.2879	2.4018	2.4018	5.1428	5.1428	1.3852	1.3852	6.4976	6.4976		7.0847	3.3723	3.3723	4.9524	4.9524	2.1376	2.1376	7.2394	7.2394	1.0754	8.1601
C12	4.2879	2.7968	5.1428	5.1428	2.4018	2.4018	6.4976	6.4976	1.3852	1.3852	7.0847		4.9524	4.9524	3.3723	3.3723	7.2394	7.2394	2.1376	2.1376	8.1601	1.0754
H13	2.1384	2.7095	1.0752	3.3686	3.9000	2.8517	2.1315	3.8392	4.8728	4.0818	3.3723	4.9524		4.2612	4.3323	2.5067	2.4480	4.9147	5.8221	4.6178	4.2604	5.9412
H14	2.1384	2.7095	3.3686	1.0752	2.8517	3.9000	3.8392	2.1315	4.0818	4.8728	3.3723	4.9524	4.2612		2.5067	4.3323	4.9147	2.4480	4.6178	5.8221	4.2604	5.9412
H15	2.7095	2.1384	3.9000	2.8517	1.0752	3.3686	4.8728	4.0818	2.1315	3.8392	4.9524	3.3723	4.3323	2.5067		4.2612	5.8221	4.6178	2.4480	4.9147	5.9412	4.2604
H16	2.7095	2.1384	2.8517	3.9000	3.3686	1.0752	4.0818	4.8728	3.8392	2.1315	4.9524	3.3723	2.5067	4.3323	4.2612		4.6178	5.8221	4.9147	2.4480	5.9412	4.2604
H17	3.3856	4.6402	2.1328	3.8397	5.7376	5.0786	1.0756	3.3698	6.9450	6.4110	2.1376	7.2394	2.4480	4.9147	5.8221	4.6178		4.2623	7.8109	6.9534	2.4664	8.2732
H18	3.3856	4.6402	3.8397	2.1328	5.0786	5.7376	3.3698	1.0756	6.4110	6.9450	2.1376	7.2394	4.9147	2.4480	4.6178	5.8221	4.2623		6.9534	7.8109	2.4664	8.2732
H19	4.6402	3.3856	5.7376	5.0786	2.1328	3.8397	6.9450	6.4110	1.0756	3.3698	7.2394	2.1376	5.8221	4.6178	2.4480	4.9147	7.8109	6.9534		4.2623	8.2732	2.4664
H20	4.6402	3.3856	5.0786	5.7376	3.8397	2.1328	6.4110	6.9450	3.3698	1.0756	7.2394	2.1376	4.6178	5.8221	4.9147	2.4480	6.9534	7.8109	4.2623		8.2732	2.4664
H21	3.8721	5.3633	3.3771	3.3771	6.1937	6.1937	2.1394	2.1394	7.5572	7.5572	1.0754	8.1601	4.2604	4.2604	5.9412	5.9412	2.4664	2.4664	8.2732	8.2732		9.2354
H22	5.3633	3.8721	6.1937	6.1937	3.3771	3.3771	7.5572	7.5572	2.1394	2.1394	8.1601	1.0754	5.9412	5.9412	4.2604	4.2604	8.2732	8.2732	2.4664	2.4664	9.2354

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.836	C1	C2	C6	120.836
C1	C3	C7	120.858	C1	C3	H13	119.549
C1	C4	C8	120.858	C1	C4	H14	119.549
C2	C1	C3	120.836	C2	C1	C4	120.836
C2	C5	C9	120.858	C2	C5	H15	119.549
C2	C6	C10	120.858	C2	C6	H16	119.549
C3	C1	C4	118.329	C3	C7	C11	120.245
C3	C7	H17	119.674	C4	C8	C11	120.245
C4	C8	H18	119.674	C5	C2	C6	118.329
C5	C9	C12	120.245	C5	C9	H19	119.674
C6	C10	C12	120.245	C6	C10	H20	119.674
C7	C3	H13	119.581	C7	C11	C8	119.466
C7	C11	H21	120.267	C8	C4	H14	119.581
C8	C11	H21	120.267	C9	C5	H15	119.581
C9	C12	C10	119.466	C9	C12	H22	120.267
C10	C6	H16	119.581	C10	C12	H22	120.267
C11	C7	H17	120.079	C11	C8	H18	120.079
C12	C9	H19	120.079	C12	C10	H20	120.079

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.012
2	C	0.012
3	C	-0.216
4	C	-0.216
5	C	-0.216
6	C	-0.216
7	C	-0.198
8	C	-0.198
9	C	-0.198
10	C	-0.198
11	C	-0.203
12	C	-0.203
13	H	0.208
14	H	0.208
15	H	0.208
16	H	0.208
17	H	0.202
18	H	0.202
19	H	0.202
20	H	0.202
21	H	0.201
22	H	0.201

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	-74.663	0.000	0.000
y	0.000	-63.502	0.000
z	0.000	0.000	-61.185

Traceless
	x	y	z
x	-12.320	0.000	0.000
y	0.000	4.423	0.000
z	0.000	0.000	7.897

Polar
3z²-r²	15.794
x²-y²	-11.162
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	7.906	0.000	0.000
y	0.000	16.553	0.000
z	0.000	0.000	25.164

<r²> (average value of r²) Å²

<r²>	640.704
(<r²>)^1/2	25.312

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: HF/6-31G*

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: HF/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)