CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-463.306078
Energy at 298.15K	-463.316230
Nuclear repulsion energy	598.705751

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3085	0.00
2	A	3199	3072	0.00
3	A	3181	3054	0.00
4	A	1662	1596	0.00
5	A	1557	1495	0.00
6	A	1313	1261	0.00
7	A	1223	1174	0.00
8	A	1062	1020	0.00
9	A	1020	979	0.00
10	A	971	933	0.00
11	A	862	828	0.00
12	A	757	727	0.00
13	A	423	406	0.00
14	A	315	303	0.00
15	A	71	68	0.00
16	B₁	3210	3083	40.77
17	B₁	3196	3069	34.14
18	B₁	3180	3054	8.35
19	B₁	1664	1598	11.84
20	B₁	1535	1474	28.64
21	B₁	1214	1166	0.58
22	B₁	1075	1032	2.08
23	B₁	1027	987	4.90
24	B₁	1015	975	0.47
25	B₁	969	930	0.76
26	B₁	861	827	0.52
27	B₁	624	599	8.00
28	B₁	416	400	0.34
29	B₂	3205	3078	57.37
30	B₂	3188	3062	9.02
31	B₂	1628	1564	4.17
32	B₂	1478	1419	7.32
33	B₂	1375	1321	0.88
34	B₂	1316	1263	2.55
35	B₂	1194	1147	0.08
36	B₂	1112	1068	5.87
37	B₂	996	956	0.06
38	B₂	939	901	0.91
39	B₂	797	765	5.33
40	B₂	715	686	6.06
41	B₂	641	615	0.03
42	B₂	560	538	1.59
43	B₂	271	260	0.02
44	B₂	129	124	0.06
45	B₃	3202	3074	10.42
46	B₃	3186	3059	0.03
47	B₃	1644	1578	0.11
48	B₃	1507	1447	1.14
49	B₃	1365	1311	0.07
50	B₃	1348	1295	0.00
51	B₃	1193	1146	0.00
52	B₃	1116	1072	0.37
53	B₃	995	956	0.24
54	B₃	921	885	2.83
55	B₃	756	726	70.75
56	B₃	715	687	30.37
57	B₃	629	604	0.00
58	B₃	501	481	4.41
59	B₃	373	358	0.10
60	B₃	96	92	0.57

Unscaled Zero Point Vibrational Energy (zpe) 39949.7 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 38363.7 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 B3LYP/6-31G*

A	B	C
0.09538	0.01819	0.01583

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.743
C2	0.000	0.000	-0.743
C3	-0.396	1.138	1.466
C4	0.396	-1.138	1.466
C5	-0.396	-1.138	-1.466
C6	0.396	1.138	-1.466
C7	-0.396	1.139	2.860
C8	0.396	-1.139	2.860
C9	-0.396	-1.139	-2.860
C10	0.396	1.139	-2.860
C11	0.000	0.000	3.564
C12	0.000	0.000	-3.564
H13	-0.732	2.021	0.928
H14	0.732	-2.021	0.928
H15	-0.732	-2.021	-0.928
H16	0.732	2.021	-0.928
H17	-0.714	2.028	3.397
H18	0.714	-2.028	3.397
H19	-0.714	-2.028	-3.397
H20	0.714	2.028	-3.397
H21	0.000	0.000	4.650
H22	0.000	0.000	-4.650

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		1.4857	1.4053	1.4053	2.5160	2.5160	2.4361	2.4361	3.7990	3.7990	2.8208	4.3065	2.1571	2.1571	2.7224	2.7224	3.4161	3.4161	4.6652	4.6652	3.9075	5.3932
C2	1.4857		2.5160	2.5160	1.4053	1.4053	3.7990	3.7990	2.4361	2.4361	4.3065	2.8208	2.7224	2.7224	2.1571	2.1571	4.6652	4.6652	3.4161	3.4161	5.3932	3.9075
C3	1.4053	2.5160		2.4102	3.7114	3.0366	1.3941	2.7848	4.8881	4.3974	2.4194	5.1717	1.0865	3.3970	3.9776	2.7897	2.1504	3.8717	5.8116	5.0668	3.4050	6.2336
C4	1.4053	2.5160	2.4102		3.0366	3.7114	2.7848	1.3941	4.3974	4.8881	2.4194	5.1717	3.3970	1.0865	2.7897	3.9776	3.8717	2.1504	5.0668	5.8116	3.4050	6.2336
C5	2.5160	1.4053	3.7114	3.0366		2.4102	4.8881	4.3974	1.3941	2.7848	5.1717	2.4194	3.9776	2.7897	1.0865	3.3970	5.8116	5.0668	2.1504	3.8717	6.2336	3.4050
C6	2.5160	1.4053	3.0366	3.7114	2.4102		4.3974	4.8881	2.7848	1.3941	5.1717	2.4194	2.7897	3.9776	3.3970	1.0865	5.0668	5.8116	3.8717	2.1504	6.2336	3.4050
C7	2.4361	3.7990	1.3941	2.7848	4.8881	4.3974		2.4112	6.1563	5.7741	1.3961	6.5356	2.1498	3.8711	4.9440	4.0495	1.0870	3.3988	7.0200	6.4165	2.1586	7.6063
C8	2.4361	3.7990	2.7848	1.3941	4.3974	4.8881	2.4112		5.7741	6.1563	1.3961	6.5356	3.8711	2.1498	4.0495	4.9440	3.3988	1.0870	6.4165	7.0200	2.1586	7.6063
C9	3.7990	2.4361	4.8881	4.3974	1.3941	2.7848	6.1563	5.7741		2.4112	6.5356	1.3961	4.9440	4.0495	2.1498	3.8711	7.0200	6.4165	1.0870	3.3988	7.6063	2.1586
C10	3.7990	2.4361	4.3974	4.8881	2.7848	1.3941	5.7741	6.1563	2.4112		6.5356	1.3961	4.0495	4.9440	3.8711	2.1498	6.4165	7.0200	3.3988	1.0870	7.6063	2.1586
C11	2.8208	4.3065	2.4194	2.4194	5.1717	5.1717	1.3961	1.3961	6.5356	6.5356		7.1273	3.4007	3.4007	4.9795	4.9795	2.1569	2.1569	7.2854	7.2854	1.0867	8.2140
C12	4.3065	2.8208	5.1717	5.1717	2.4194	2.4194	6.5356	6.5356	1.3961	1.3961	7.1273		4.9795	4.9795	3.4007	3.4007	7.2854	7.2854	2.1569	2.1569	8.2140	1.0867
H13	2.1571	2.7224	1.0865	3.3970	3.9776	2.7897	2.1498	3.8711	4.9440	4.0495	3.4007	4.9795		4.2983	4.4472	2.3643	2.4690	4.9580	5.9248	4.5607	4.2980	5.9782
H14	2.1571	2.7224	3.3970	1.0865	2.7897	3.9776	3.8711	2.1498	4.0495	4.9440	3.4007	4.9795	4.2983		2.3643	4.4472	4.9580	2.4690	4.5607	5.9248	4.2980	5.9782
H15	2.7224	2.1571	3.9776	2.7897	1.0865	3.3970	4.9440	4.0495	2.1498	3.8711	4.9795	3.4007	4.4472	2.3643		4.2983	5.9248	4.5607	2.4690	4.9580	5.9782	4.2980
H16	2.7224	2.1571	2.7897	3.9776	3.3970	1.0865	4.0495	4.9440	3.8711	2.1498	4.9795	3.4007	2.3643	4.4472	4.2983		4.5607	5.9248	4.9580	2.4690	5.9782	4.2980
H17	3.4161	4.6652	2.1504	3.8717	5.8116	5.0668	1.0870	3.3988	7.0200	6.4165	2.1569	7.2854	2.4690	4.9580	5.9248	4.5607		4.3009	7.9132	6.9427	2.4890	8.3298
H18	3.4161	4.6652	3.8717	2.1504	5.0668	5.8116	3.3988	1.0870	6.4165	7.0200	2.1569	7.2854	4.9580	2.4690	4.5607	5.9248	4.3009		6.9427	7.9132	2.4890	8.3298
H19	4.6652	3.4161	5.8116	5.0668	2.1504	3.8717	7.0200	6.4165	1.0870	3.3988	7.2854	2.1569	5.9248	4.5607	2.4690	4.9580	7.9132	6.9427		4.3009	8.3298	2.4890
H20	4.6652	3.4161	5.0668	5.8116	3.8717	2.1504	6.4165	7.0200	3.3988	1.0870	7.2854	2.1569	4.5607	5.9248	4.9580	2.4690	6.9427	7.9132	4.3009		8.3298	2.4890
H21	3.9075	5.3932	3.4050	3.4050	6.2336	6.2336	2.1586	2.1586	7.6063	7.6063	1.0867	8.2140	4.2980	4.2980	5.9782	5.9782	2.4890	2.4890	8.3298	8.3298		9.3007
H22	5.3932	3.9075	6.2336	6.2336	3.4050	3.4050	7.6063	7.6063	2.1586	2.1586	8.2140	1.0867	5.9782	5.9782	4.2980	4.2980	8.3298	8.3298	2.4890	2.4890	9.3007

picture of biphenyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.955	C1	C2	C6	120.955
C1	C3	C7	120.976	C1	C3	H13	119.374
C1	C4	C8	120.976	C1	C4	H14	119.374
C2	C1	C3	120.955	C2	C1	C4	120.955
C2	C5	C9	120.976	C2	C5	H15	119.374
C2	C6	C10	120.976	C2	C6	H16	119.374
C3	C1	C4	118.089	C3	C7	C11	120.257
C3	C7	H17	119.646	C4	C8	C11	120.257
C4	C8	H18	119.646	C5	C2	C6	118.089
C5	C9	C12	120.257	C5	C9	H19	119.646
C6	C10	C12	120.257	C6	C10	H20	119.646
C7	C3	H13	119.631	C7	C11	C8	119.444
C7	C11	H21	120.278	C8	C4	H14	119.631
C8	C11	H21	120.278	C9	C5	H15	119.631
C9	C12	C10	119.444	C9	C12	H22	120.278
C10	C6	H16	119.631	C10	C12	H22	120.278
C11	C7	H17	120.095	C11	C8	H18	120.095
C12	C9	H19	120.095	C12	C10	H20	120.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.088
2	C	0.088
3	C	-0.174
4	C	-0.174
5	C	-0.174
6	C	-0.174
7	C	-0.133
8	C	-0.133
9	C	-0.133
10	C	-0.133
11	C	-0.127
12	C	-0.127
13	H	0.132
14	H	0.132
15	H	0.132
16	H	0.132
17	H	0.130
18	H	0.130
19	H	0.130
20	H	0.130
21	H	0.129
22	H	0.129

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	-73.383	0.000	0.000
y	0.000	-62.803	0.000
z	0.000	0.000	-61.020

Traceless
	x	y	z
x	-11.471	0.000	0.000
y	0.000	4.399	0.000
z	0.000	0.000	7.073

Polar
3z²-r²	14.145
x²-y²	-10.580
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	7.510	0.000	0.000
y	0.000	17.777	0.000
z	0.000	0.000	28.180

<r²> (average value of r²) Å²

<r²>	647.483
(<r²>)^1/2	25.446

All results from a given calculation for C₁₂H₁₀ (biphenyl)

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (biphenyl)