CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-539.028725
Energy at 298.15K	-539.038655
HF Energy	-539.028725
Nuclear repulsion energy	773.965867

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3094	20.17
2	A₁	3120	3082	2.18
3	A₁	3108	3070	30.44
4	A₁	3104	3067	9.64
5	A₁	3093	3055	4.55
6	A₁	1613	1593	0.38
7	A₁	1600	1580	2.28
8	A₁	1522	1504	1.67
9	A₁	1432	1414	2.63
10	A₁	1419	1402	2.12
11	A₁	1363	1347	0.55
12	A₁	1298	1282	2.04
13	A₁	1230	1216	10.43
14	A₁	1212	1198	2.27
15	A₁	1151	1138	0.34
16	A₁	1141	1127	0.04
17	A₁	1086	1073	2.85
18	A₁	1042	1029	1.23
19	A₁	822	812	0.02
20	A₁	706	697	0.04
21	A₁	541	534	0.22
22	A₁	401	396	0.46
23	A₁	241	238	0.37
24	A₂	950	938	0.00
25	A₂	939	927	0.00
26	A₂	913	902	0.00
27	A₂	862	851	0.00
28	A₂	785	776	0.00
29	A₂	743	734	0.00
30	A₂	583	576	0.00
31	A₂	525	519	0.00
32	A₂	385	381	0.00
33	A₂	234	231	0.00
34	A₂	92	91	0.00
35	B₁	950	939	0.03
36	B₁	928	916	2.32
37	B₁	855	845	11.19
38	B₁	803	793	48.01
39	B₁	723	714	79.16
40	B₁	707	698	0.24
41	B₁	490	484	4.73
42	B₁	421	416	7.57
43	B₁	221	218	3.70
44	B₁	98	96	0.84
45	B₂	3126	3088	18.45
46	B₂	3117	3079	29.76
47	B₂	3103	3065	0.03
48	B₂	3093	3056	2.49
49	B₂	3089	3052	0.40
50	B₂	1611	1592	0.13
51	B₂	1567	1548	0.09
52	B₂	1495	1477	5.92
53	B₂	1448	1431	10.91
54	B₂	1403	1386	0.22
55	B₂	1367	1350	0.44
56	B₂	1262	1247	0.01
57	B₂	1211	1196	0.53
58	B₂	1151	1137	0.38
59	B₂	1131	1118	1.96
60	B₂	1035	1022	7.94
61	B₂	992	980	1.41
62	B₂	866	855	1.53
63	B₂	708	699	1.66
64	B₂	611	604	5.10
65	B₂	490	484	0.82
66	B₂	433	428	1.78

Unscaled Zero Point Vibrational Energy (zpe) 41444.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 40942.5 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 PBEPBE/Def2TZVPP

A	B	C
0.05379	0.01834	0.01368

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.681	2.093
C2	-0.681	2.093
C3	2.838	0.881
C4	1.423	0.866
C5	-1.423	0.866
C6	-2.838	0.881
C7	3.564	-0.296
C8	0.729	-0.381
C9	-0.729	-0.381
C10	-3.564	-0.296
C11	2.885	-1.529
C12	1.501	-1.568
C13	-1.501	-1.568
C14	-2.885	-1.529
H15	1.239	3.032
H16	-1.239	3.032
H17	3.350	1.845
H18	-3.350	1.845
H19	4.654	-0.272
H20	-4.654	-0.272
H21	3.454	-2.460
H22	1.006	-2.538
H23	-1.006	-2.538
H24	-3.454	-2.460

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		1.3628	2.4746	1.4342	2.4362	3.7230	3.7440	2.4754	2.8485	4.8715	4.2404	3.7521	4.2626	5.0839	1.0918	2.1376	2.6804	4.0394	4.6240	5.8368	5.3313	4.6429	4.9294	6.1511
C2	1.3628		3.7230	2.4362	1.4342	2.4746	4.8715	2.8485	2.4754	3.7440	5.0839	4.2626	3.7521	4.2404	2.1376	1.0918	4.0394	2.6804	5.8368	4.6240	6.1511	4.9294	4.6429	5.3313
C3	2.4746	3.7230		1.4157	4.2614	5.6770	1.3822	2.4585	3.7840	6.5097	2.4104	2.7902	4.9828	6.2105	2.6807	4.6103	1.0919	6.2635	2.1511	7.5811	3.3973	3.8788	5.1448	7.1241
C4	1.4342	2.4362	1.4157		2.8457	4.2614	2.4359	1.4273	2.4870	5.1203	2.8062	2.4350	3.8043	4.9292	2.1741	3.4321	2.1621	4.8726	3.4261	6.1829	3.8971	3.4292	4.1816	5.9028
C5	2.4362	1.4342	4.2614	2.8457		1.4157	5.1203	2.4870	1.4273	2.4359	4.9292	3.8043	2.4350	2.8062	3.4321	2.1741	4.8726	2.1621	6.1829	3.4261	5.9028	4.1816	3.4292	3.8971
C6	3.7230	2.4746	5.6770	4.2614	1.4157		6.5097	3.7840	2.4585	1.3822	6.2105	4.9828	2.7902	2.4104	4.6103	2.6807	6.2635	1.0919	7.5811	2.1511	7.1241	5.1448	3.8788	3.3973
C7	3.7440	4.8715	1.3822	2.4359	5.1203	6.5097		2.8365	4.2937	7.1280	1.4078	2.4237	5.2225	6.5663	4.0595	5.8433	2.1515	7.2382	1.0907	8.2184	2.1675	3.4015	5.0906	7.3439
C8	2.4754	2.8485	2.4585	1.4273	2.4870	3.7840	2.8365		1.4576	4.2937	2.4430	1.4157	2.5259	3.7920	3.4515	3.9402	3.4396	4.6473	3.9271	5.3843	3.4273	2.1743	2.7678	4.6706
C9	2.8485	2.4754	3.7840	2.4870	1.4273	2.4585	4.2937	1.4576		2.8365	3.7920	2.5259	1.4157	2.4430	3.9402	3.4515	4.6473	3.4396	5.3843	3.9271	4.6706	2.7678	2.1743	3.4273
C10	4.8715	3.7440	6.5097	5.1203	2.4359	1.3822	7.1280	4.2937	2.8365		6.5663	5.2225	2.4237	1.4078	5.8433	4.0595	7.2382	2.1515	8.2184	1.0907	7.3439	5.0906	3.4015	2.1675
C11	4.2404	5.0839	2.4104	2.8062	4.9292	6.2105	1.4078	2.4430	3.7920	6.5663		1.3848	4.3867	5.7708	4.8492	6.1495	3.4062	7.0902	2.1700	7.6438	1.0909	2.1329	4.0202	6.4070
C12	3.7521	4.2626	2.7902	2.4350	3.8043	4.9828	2.4237	1.4157	2.5259	5.2225	1.3848		3.0022	4.3867	4.6076	5.3544	3.8820	5.9318	3.4091	6.2904	2.1467	1.0889	2.6883	5.0344
C13	4.2626	3.7521	4.9828	3.8043	2.4350	2.7902	5.2225	2.5259	1.4157	2.4237	4.3867	3.0022		1.3848	5.3544	4.6076	5.9318	3.8820	6.2904	3.4091	5.0344	2.6883	1.0889	2.1467
C14	5.0839	4.2404	6.2105	4.9292	2.8062	2.4104	6.5663	3.7920	2.4430	1.4078	5.7708	4.3867	1.3848		6.1495	4.8492	7.0902	3.4062	7.6438	2.1700	6.4070	4.0202	2.1329	1.0909
H15	1.0918	2.1376	2.6807	2.1741	3.4321	4.6103	4.0595	3.4515	3.9402	5.8433	4.8492	4.6076	5.3544	6.1495		2.4782	2.4220	4.7404	4.7522	6.7566	5.9221	5.5750	6.0056	7.2242
H16	2.1376	1.0918	4.6103	3.4321	2.1741	2.6807	5.8433	3.9402	3.4515	4.0595	6.1495	5.3544	4.6076	4.8492	2.4782		4.7404	2.4220	6.7566	4.7522	7.2242	6.0056	5.5750	5.9221
H17	2.6804	4.0394	1.0919	2.1621	4.8726	6.2635	2.1515	3.4396	4.6473	7.2382	3.4062	3.8820	5.9318	7.0902	2.4220	4.7404		6.7007	2.4868	8.2801	4.3069	4.9707	6.1799	8.0518
H18	4.0394	2.6804	6.2635	4.8726	2.1621	1.0919	7.2382	4.6473	3.4396	2.1515	7.0902	5.9318	3.8820	3.4062	4.7404	2.4220	6.7007		8.2801	2.4868	8.0518	6.1799	4.9707	4.3069
H19	4.6240	5.8368	2.1511	3.4261	6.1829	7.5811	1.0907	3.9271	5.3843	8.2184	2.1700	3.4091	6.2904	7.6438	4.7522	6.7566	2.4868	8.2801		9.3088	2.4960	4.2946	6.0972	8.3981
H20	5.8368	4.6240	7.5811	6.1829	3.4261	2.1511	8.2184	5.3843	3.9271	1.0907	7.6438	6.2904	3.4091	2.1700	6.7566	4.7522	8.2801	2.4868	9.3088		8.3981	6.0972	4.2946	2.4960
H21	5.3313	6.1511	3.3973	3.8971	5.9028	7.1241	2.1675	3.4273	4.6706	7.3439	1.0909	2.1467	5.0344	6.4070	5.9221	7.2242	4.3069	8.0518	2.4960	8.3981		2.4486	4.4604	6.9071
H22	4.6429	4.9294	3.8788	3.4292	4.1816	5.1448	3.4015	2.1743	2.7678	5.0906	2.1329	1.0889	2.6883	4.0202	5.5750	6.0056	4.9707	6.1799	4.2946	6.0972	2.4486		2.0123	4.4604
H23	4.9294	4.6429	5.1448	4.1816	3.4292	3.8788	5.0906	2.7678	2.1743	3.4015	4.0202	2.6883	1.0889	2.1329	6.0056	5.5750	6.1799	4.9707	6.0972	4.2946	4.4604	2.0123		2.4486
H24	6.1511	5.3313	7.1241	5.9028	3.8971	3.3973	7.3439	4.6706	3.4273	2.1675	6.4070	5.0344	2.1467	1.0909	7.2242	5.9221	8.0518	4.3069	8.3981	2.4960	6.9071	4.4604	2.4486

picture of Phenanthrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.128	C1	C2	H16	120.718
C1	C4	C3	120.521	C1	C4	C8	119.778
C2	C1	C4	121.128	C2	C1	H15	120.718
C2	C5	C6	120.521	C2	C5	C9	119.778
C3	C4	C8	119.701	C3	C7	C11	119.520
C3	C7	H19	120.432	C4	C1	H15	118.154
C4	C3	C7	121.055	C4	C3	H17	118.562
C4	C8	C9	119.094	C4	C8	C12	117.846
C5	C2	H16	118.154	C5	C6	C10	121.055
C5	C6	H18	118.562	C5	C9	C8	119.094
C5	C9	C13	117.846	C6	C5	C9	119.701
C6	C10	C14	119.520	C6	C10	H20	120.432
C7	C3	H17	120.383	C7	C11	C12	120.427
C7	C11	H21	119.795	C8	C9	C13	123.059
C8	C12	C11	121.450	C8	C12	H22	119.907
C9	C8	C12	123.059	C9	C13	C14	121.450
C9	C13	H23	119.907	C10	C6	H18	120.383
C10	C14	C13	120.427	C10	C14	H24	119.795
C11	C7	H19	120.048	C11	C12	H22	118.643
C12	C11	H21	119.778	C13	C14	H24	119.778
C14	C10	H20	120.048	C14	C13	H23	118.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.128
2	C	-0.128
3	C	-0.100
4	C	0.027
5	C	0.027
6	C	-0.100
7	C	-0.117
8	C	0.072
9	C	0.072
10	C	-0.117
11	C	-0.094
12	C	-0.174
13	C	-0.174
14	C	-0.094
15	H	0.098
16	H	0.098
17	H	0.101
18	H	0.101
19	H	0.111
20	H	0.111
21	H	0.112
22	H	0.090
23	H	0.090
24	H	0.112

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	-0.031	0.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-87.630	0.000	0.000
y	0.000	-71.440	0.000
z	0.000	0.000	-71.756

Traceless
	x	y	z
x	-16.032	0.000	0.000
y	0.000	8.253	0.000
z	0.000	0.000	7.779

Polar
3z²-r²	15.558
x²-y²	-16.190
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	11.684	0.000	0.000
y	0.000	38.941	0.000
z	0.000	0.000	26.286

<r²> (average value of r²) Å²

<r²>	736.216
(<r²>)^1/2	27.133

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₁₄H₁₀ (Phenanthrene)