CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-310.502085
Energy at 298.15K	-310.512451
HF Energy	-310.162810
Nuclear repulsion energy	339.676633

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3070	20.31
2	A'	3213	3050	4.90
3	A'	3197	3035	10.94
4	A'	3154	2994	43.08
5	A'	3079	2923	30.73
6	A'	3075	2919	30.10
7	A'	1675	1590	3.94
8	A'	1559	1480	8.89
9	A'	1554	1475	4.19
10	A'	1537	1459	0.75
11	A'	1453	1379	1.31
12	A'	1388	1318	4.38
13	A'	1246	1183	0.21
14	A'	1224	1162	0.14
15	A'	1107	1051	8.25
16	A'	1065	1011	2.11
17	A'	1023	971	0.21
18	A'	993	943	1.65
19	A'	957	908	0.02
20	A'	905	859	1.07
21	A'	789	749	2.08
22	A'	758	719	41.47
23	A'	690	655	13.55
24	A'	563	535	4.57
25	A'	501	475	3.91
26	A'	312	296	0.27
27	A'	136	129	0.55
28	A"	3222	3058	39.28
29	A"	3198	3036	8.13
30	A"	3160	3000	30.51
31	A"	3114	2956	10.73
32	A"	1654	1570	0.72
33	A"	1546	1468	7.33
34	A"	1510	1433	6.21
35	A"	1387	1316	0.29
36	A"	1379	1309	0.39
37	A"	1302	1236	0.05
38	A"	1203	1142	0.06
39	A"	1141	1083	2.17
40	A"	1076	1021	2.06
41	A"	945	897	0.00
42	A"	856	813	0.01
43	A"	804	763	0.59
44	A"	638	606	0.03
45	A"	412	391	0.00
46	A"	360	341	0.06
47	A"	227	215	0.01
48	A"	39	37	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34778.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 33012.0 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 B2PLYP/6-31G*

A	B	C
0.15100	0.04874	0.04043

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	0.494	0.000
C2	-0.236	-0.223	1.204
C3	-0.236	-1.620	1.207
C4	-0.236	-2.324	0.000
C5	-0.236	-1.620	-1.207
C6	-0.236	-0.223	-1.204
C7	-0.191	2.006	0.000
C8	1.244	2.552	0.000
H9	-0.241	0.317	2.148
H10	-0.240	-2.158	2.151
H11	-0.239	-3.410	0.000
H12	-0.240	-2.158	-2.151
H13	-0.241	0.317	-2.148
H14	-0.724	2.387	-0.879
H15	-0.724	2.387	0.879
H16	1.790	2.209	0.883
H17	1.790	2.209	-0.883
H18	1.247	3.647	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4018	2.4346	2.8181	2.4346	1.4018	1.5126	2.5351	2.1549	3.4146	3.9040	3.4146	2.1549	2.1427	2.1427	2.7980	2.7980	3.4838
C2	1.4018		1.3966	2.4210	2.7862	2.4082	2.5345	3.3681	1.0875	2.1535	3.4061	3.8726	3.3951	3.3749	2.6754	3.1822	3.7922	4.3157
C3	2.4346	1.3966		1.3970	2.4137	2.7862	3.8222	4.5885	2.1537	1.0864	2.1585	3.4005	3.8737	4.5435	4.0498	4.3443	4.8101	5.6029
C4	2.8181	2.4210	1.3970		1.3970	2.4210	4.3303	5.0955	3.4041	2.1573	1.0859	2.1573	3.4041	4.8167	4.8167	5.0430	5.0430	6.1517
C5	2.4346	2.7862	2.4137	1.3970		1.3966	3.8222	4.5885	3.8737	3.4005	2.1585	1.0864	2.1537	4.0498	4.5435	4.8101	4.3443	5.6029
C6	1.4018	2.4082	2.7862	2.4210	1.3966		2.5345	3.3681	3.3951	3.8726	3.4061	2.1535	1.0875	2.6754	3.3749	3.7922	3.1822	4.3157
C7	1.5126	2.5345	3.8222	4.3303	3.8222	2.5345		1.5355	2.7327	4.6869	5.4162	4.6869	2.7327	1.0956	1.0956	2.1790	2.1790	2.1813
C8	2.5351	3.3681	4.5885	5.0955	4.5885	3.3681	1.5355		3.4367	5.3863	6.1436	5.3863	3.4367	2.1612	2.1612	1.0939	1.0939	1.0944
H9	2.1549	1.0875	2.1537	3.4041	3.8737	3.3951	2.7327	3.4367		2.4749	4.3015	4.9601	4.2953	3.6980	2.4752	3.0500	4.1098	4.2319
H10	3.4146	2.1535	1.0864	2.1573	3.4005	3.8726	4.6869	5.3863	2.4749		2.4888	4.3018	4.9601	5.4832	4.7439	4.9798	5.6920	6.3661
H11	3.9040	3.4061	2.1585	1.0859	2.1585	3.4061	5.4162	6.1436	4.3015	2.4888		2.4888	4.3015	5.8828	5.8828	6.0391	6.0391	7.2111
H12	3.4146	3.8726	3.4005	2.1573	1.0864	2.1535	4.6869	5.3863	4.9601	4.3018	2.4888		2.4749	4.7439	5.4832	5.6920	4.9798	6.3661
H13	2.1549	3.3951	3.8737	3.4041	2.1537	1.0875	2.7327	3.4367	4.2953	4.9601	4.3015	2.4749		2.4752	3.6980	4.1098	3.0500	4.2319
H14	2.1427	3.3749	4.5435	4.8167	4.0498	2.6754	1.0956	2.1612	3.6980	5.4832	5.8828	4.7439	2.4752		1.7574	3.0752	2.5203	2.4982
H15	2.1427	2.6754	4.0498	4.8167	4.5435	3.3749	1.0956	2.1612	2.4752	4.7439	5.8828	5.4832	3.6980	1.7574		2.5203	3.0752	2.4982
H16	2.7980	3.1822	4.3443	5.0430	4.8101	3.7922	2.1790	1.0939	3.0500	4.9798	6.0391	5.6920	4.1098	3.0752	2.5203		1.7667	1.7727
H17	2.7980	3.7922	4.8101	5.0430	4.3443	3.1822	2.1790	1.0939	4.1098	5.6920	6.0391	4.9798	3.0500	2.5203	3.0752	1.7667		1.7727
H18	3.4838	4.3157	5.6029	6.1517	5.6029	4.3157	2.1813	1.0944	4.2319	6.3661	7.2111	6.3661	4.2319	2.4982	2.4982	1.7727	1.7727

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.914	C1	C2	H9	119.381
C1	C6	C5	120.914	C1	C6	H13	119.381
C1	C7	C8	112.540	C1	C7	H14	109.431
C1	C7	H15	109.431	C2	C1	C6	118.397
C2	C1	C7	120.785	C2	C3	C4	120.135
C2	C3	H10	119.772	C3	C2	H9	119.704
C3	C4	C5	119.504	C3	C4	H11	120.248
C4	C3	H10	120.093	C4	C5	C6	120.135
C4	C5	H12	120.093	C5	C4	H11	120.248
C5	C6	H13	119.704	C6	C1	C7	120.785
C6	C5	H12	119.772	C7	C8	H16	110.816
C7	C8	H17	110.816	C7	C8	H18	110.968
C8	C7	H14	109.310	C8	C7	H15	109.310
H14	C7	H15	106.644	H16	C8	H17	107.713
H16	C8	H18	108.204	H17	C8	H18	108.204

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.119
2	C	-0.199
3	C	-0.156
4	C	-0.165
5	C	-0.156
6	C	-0.199
7	C	-0.343
8	C	-0.451
9	H	0.152
10	H	0.158
11	H	0.157
12	H	0.158
13	H	0.152
14	H	0.155
15	H	0.155
16	H	0.157
17	H	0.157
18	H	0.151

Electric dipole moments

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	6.199	0.638	0.000
y	0.638	15.337	0.000
z	0.000	0.000	12.699

<r²> (average value of r²) Å²

<r²>	291.120
(<r²>)^1/2	17.062

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B2PLYP/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 C6H5CH2CH3 (Ethylbenzene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)