CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-539.754733
Energy at 298.15K	-539.764996
HF Energy	-539.754733
Nuclear repulsion energy	776.952012

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3094	26.16
2	A₁	3181	3080	2.46
3	A₁	3170	3069	37.50
4	A₁	3165	3065	13.26
5	A₁	3153	3053	5.57
6	A₁	1654	1602	0.31
7	A₁	1640	1588	3.06
8	A₁	1563	1514	1.75
9	A₁	1472	1426	3.54
10	A₁	1452	1406	1.01
11	A₁	1383	1339	1.00
12	A₁	1328	1286	2.21
13	A₁	1264	1224	10.00
14	A₁	1231	1192	1.78
15	A₁	1181	1144	0.26
16	A₁	1173	1136	0.02
17	A₁	1111	1076	1.82
18	A₁	1060	1027	1.03
19	A₁	839	812	0.07
20	A₁	717	695	0.05
21	A₁	548	531	0.25
22	A₁	406	393	0.45
23	A₁	241	233	0.35
24	A₂	994	963	0.00
25	A₂	981	950	0.00
26	A₂	956	926	0.00
27	A₂	883	855	0.00
28	A₂	807	781	0.00
29	A₂	770	746	0.00
30	A₂	601	582	0.00
31	A₂	540	523	0.00
32	A₂	397	385	0.00
33	A₂	241	233	0.00
34	A₂	96	93	0.00
35	B₁	996	964	0.00
36	B₁	968	937	2.79
37	B₁	887	859	9.94
38	B₁	834	807	50.13
39	B₁	751	727	74.05
40	B₁	728	705	1.51
41	B₁	503	487	4.42
42	B₁	433	419	6.72
43	B₁	227	220	3.61
44	B₁	99	96	0.83
45	B₂	3188	3087	25.83
46	B₂	3177	3077	38.37
47	B₂	3163	3063	0.02
48	B₂	3153	3053	2.99
49	B₂	3149	3049	0.48
50	B₂	1652	1600	0.24
51	B₂	1607	1556	0.06
52	B₂	1536	1487	6.10
53	B₂	1492	1445	11.34
54	B₂	1448	1402	0.37
55	B₂	1379	1335	0.10
56	B₂	1303	1262	0.00
57	B₂	1243	1204	0.31
58	B₂	1184	1147	0.43
59	B₂	1163	1126	1.56
60	B₂	1058	1024	5.51
61	B₂	1016	983	1.76
62	B₂	884	856	1.72
63	B₂	721	698	1.89
64	B₂	621	601	5.32
65	B₂	496	480	0.64
66	B₂	439	425	1.95

Unscaled Zero Point Vibrational Energy (zpe) 42443.8 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 41098.4 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 TPSSh/cc-pVTZ

A	B	C
0.05417	0.01848	0.01378

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.677	2.094
C2	-0.677	2.094
C3	2.830	0.875
C4	1.418	0.863
C5	-1.418	0.863
C6	-2.830	0.875
C7	3.548	-0.299
C8	0.727	-0.374
C9	-0.727	-0.374
C10	-3.548	-0.299
C11	2.865	-1.529
C12	1.487	-1.563
C13	-1.487	-1.563
C14	-2.865	-1.529
H15	1.235	3.024
H16	-1.235	3.024
H17	3.340	1.832
H18	-3.340	1.832
H19	4.631	-0.281
H20	-4.631	-0.281
H21	3.426	-2.456
H22	0.985	-2.522
H23	-0.985	-2.522
H24	-3.426	-2.456

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
C1		1.3543	2.4734	1.4359	2.4293	3.7124	3.7369	2.4678	2.8387	4.8552	4.2321	3.7449	4.2488	5.0666	1.0846	2.1261	2.6757	4.0257	4.6122	5.8151	5.3158	4.6260	4.9059	6.1268
C2	1.3543		3.7124	2.4293	1.4359	2.4734	4.8552	2.8387	2.4678	3.7369	5.0666	4.2488	3.7449	4.2321	2.1261	1.0846	4.0257	2.6757	5.8151	4.6122	6.1268	4.9059	4.6260	5.3158
C3	2.4734	3.7124		1.4122	4.2472	5.6593	1.3764	2.4460	3.7692	6.4844	2.4045	2.7830	4.9577	6.1815	2.6760	4.5974	1.0846	6.2435	2.1405	7.5497	3.3844	3.8658	5.1083	7.0876
C4	1.4359	2.4293	1.4122		2.8351	4.2472	2.4266	1.4170	2.4753	5.0993	2.7962	2.4269	3.7846	4.9055	2.1684	3.4209	2.1529	4.8553	3.4112	6.1558	3.8799	3.4129	4.1514	5.8720
C5	2.4293	1.4359	4.2472	2.8351		1.4122	5.0993	2.4753	1.4170	2.4266	4.9055	3.7846	2.4269	2.7962	3.4209	2.1684	4.8553	2.1529	6.1558	3.4112	5.8720	4.1514	3.4129	3.8799
C6	3.7124	2.4734	5.6593	4.2472	1.4122		6.4844	3.7692	2.4460	1.3764	6.1815	4.9577	2.7830	2.4045	4.5974	2.6760	6.2435	1.0846	7.5497	2.1405	7.0876	5.1083	3.8658	3.3844
C7	3.7369	4.8552	1.3764	2.4266	5.0993	6.4844		2.8220	4.2747	7.0950	1.4065	2.4167	5.1909	6.5295	4.0488	5.8234	2.1415	7.2098	1.0836	8.1785	2.1604	3.3922	5.0484	7.2997
C8	2.4678	2.8387	2.4460	1.4170	2.4753	3.7692	2.8220		1.4531	4.2747	2.4307	1.4114	2.5128	3.7729	3.4355	3.9231	3.4201	4.6264	3.9056	5.3583	3.4095	2.1639	2.7469	4.6456
C9	2.8387	2.4678	3.7692	2.4753	1.4170	2.4460	4.2747	1.4531		2.8220	3.7729	2.5128	1.4114	2.4307	3.9231	3.4355	4.6264	3.4201	5.3583	3.9056	4.6456	2.7469	2.1639	3.4095
C10	4.8552	3.7369	6.4844	5.0993	2.4266	1.3764	7.0950	4.2747	2.8220		6.5295	5.1909	2.4167	1.4065	5.8234	4.0488	7.2098	2.1415	8.1785	1.0836	7.2997	5.0484	3.3922	2.1604
C11	4.2321	5.0666	2.4045	2.7962	4.9055	6.1815	1.4065	2.4307	3.7729	6.5295		1.3782	4.3525	5.7302	4.8361	6.1268	3.3947	7.0571	2.1623	7.5993	1.0837	2.1261	3.9763	6.3592
C12	3.7449	4.2488	2.7830	2.4269	3.7846	4.9577	2.4167	1.4114	2.5128	5.1909	1.3782		2.9746	4.3525	4.5935	5.3334	3.8675	5.9016	3.3948	6.2511	2.1349	1.0830	2.6521	4.9941
C13	4.2488	3.7449	4.9577	3.7846	2.4269	2.7830	5.1909	2.5128	1.4114	2.4167	4.3525	2.9746		1.3782	5.3334	4.5935	5.9016	3.8675	6.2511	3.3948	4.9941	2.6521	1.0830	2.1349
C14	5.0666	4.2321	6.1815	4.9055	2.7962	2.4045	6.5295	3.7729	2.4307	1.4065	5.7302	4.3525	1.3782		6.1268	4.8361	7.0571	3.3947	7.5993	2.1623	6.3592	3.9763	2.1261	1.0837
H15	1.0846	2.1261	2.6760	2.1684	3.4209	4.5974	4.0488	3.4355	3.9231	5.8234	4.8361	4.5935	5.3334	6.1268		2.4693	2.4193	4.7274	4.7390	6.7327	5.9021	5.5517	5.9738	7.1941
H16	2.1261	1.0846	4.5974	3.4209	2.1684	2.6760	5.8234	3.9231	3.4355	4.0488	6.1268	5.3334	4.5935	4.8361	2.4693		4.7274	2.4193	6.7327	4.7390	7.1941	5.9738	5.5517	5.9021
H17	2.6757	4.0257	1.0846	2.1529	4.8553	6.2435	2.1415	3.4201	4.6264	7.2098	3.3947	3.8675	5.9016	7.0571	2.4193	4.7274		6.6801	2.4764	8.2465	4.2893	4.9504	6.1375	8.0108
H18	4.0257	2.6757	6.2435	4.8553	2.1529	1.0846	7.2098	4.6264	3.4201	2.1415	7.0571	5.9016	3.8675	3.3947	4.7274	2.4193	6.6801		8.2465	2.4764	8.0108	6.1375	4.9504	4.2893
H19	4.6122	5.8151	2.1405	3.4112	6.1558	7.5497	1.0836	3.9056	5.3583	8.1785	2.1623	3.3948	6.2511	7.5993	4.7390	6.7327	2.4764	8.2465		9.2620	2.4865	4.2795	6.0468	8.3456
H20	5.8151	4.6122	7.5497	6.1558	3.4112	2.1405	8.1785	5.3583	3.9056	1.0836	7.5993	6.2511	3.3948	2.1623	6.7327	4.7390	8.2465	2.4764	9.2620		8.3456	6.0468	4.2795	2.4865
H21	5.3158	6.1268	3.3844	3.8799	5.8720	7.0876	2.1604	3.4095	4.6456	7.2997	1.0837	2.1349	4.9941	6.3592	5.9021	7.1941	4.2893	8.0108	2.4865	8.3456		2.4419	4.4118	6.8524
H22	4.6260	4.9059	3.8658	3.4129	4.1514	5.1083	3.3922	2.1639	2.7469	5.0484	2.1261	1.0830	2.6521	3.9763	5.5517	5.9738	4.9504	6.1375	4.2795	6.0468	2.4419		1.9703	4.4118
H23	4.9059	4.6260	5.1083	4.1514	3.4129	3.8658	5.0484	2.7469	2.1639	3.3922	3.9763	2.6521	1.0830	2.1261	5.9738	5.5517	6.1375	4.9504	6.0468	4.2795	4.4118	1.9703		2.4419
H24	6.1268	5.3158	7.0876	5.8720	3.8799	3.3844	7.2997	4.6456	3.4095	2.1604	6.3592	4.9941	2.1349	1.0837	7.1941	5.9021	8.0108	4.2893	8.3456	2.4865	6.8524	4.4118	2.4419

picture of Phenanthrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.040	C1	C2	H16	120.931
C1	C4	C3	120.556	C1	C4	C8	119.773
C2	C1	C4	121.040	C2	C1	H15	120.931
C2	C5	C6	120.556	C2	C5	C9	119.773
C3	C4	C8	119.671	C3	C7	C11	119.540
C3	C7	H19	120.479	C4	C1	H15	118.029
C4	C3	C7	120.951	C4	C3	H17	118.555
C4	C8	C9	119.187	C4	C8	C12	118.196
C5	C2	H16	118.029	C5	C6	C10	120.951
C5	C6	H18	118.555	C5	C9	C8	119.187
C5	C9	C13	118.196	C6	C5	C9	119.671
C6	C10	C14	119.540	C6	C10	H20	120.479
C7	C3	H17	120.494	C7	C11	C12	120.420
C7	C11	H21	119.794	C8	C9	C13	122.617
C8	C12	C11	121.222	C8	C12	H22	119.760
C9	C8	C12	122.617	C9	C13	C14	121.222
C9	C13	H23	119.760	C10	C6	H18	120.494
C10	C14	C13	120.420	C10	C14	H24	119.794
C11	C7	H19	119.981	C11	C12	H22	119.019
C12	C11	H21	119.787	C13	C14	H24	119.787
C14	C10	H20	119.981	C14	C13	H23	119.019

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.119
2	C	-0.119
3	C	-0.089
4	C	0.056
5	C	0.056
6	C	-0.089
7	C	-0.103
8	C	0.062
9	C	0.062
10	C	-0.103
11	C	-0.103
12	C	-0.090
13	C	-0.090
14	C	-0.103
15	H	0.071
16	H	0.071
17	H	0.070
18	H	0.070
19	H	0.088
20	H	0.088
21	H	0.087
22	H	0.070
23	H	0.070
24	H	0.087

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	-0.029	0.029
CHELPG
AIM
ESP

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	10.133	0.000	0.000
y	0.000	37.299	0.000
z	0.000	0.000	25.296

<r²> (average value of r²) Å²

<r²>	730.533
(<r²>)^1/2	27.028

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)

using model chemistry: TPSSh/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 C14H10 (Phenanthrene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)