CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-309.181462
Energy at 298.15K	-309.192015
Nuclear repulsion energy	339.374755

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3104	13.99
2	A'	3194	3081	5.89
3	A'	3179	3068	7.78
4	A'	3117	3007	39.63
5	A'	3055	2948	21.48
6	A'	3051	2944	28.81
7	A'	1634	1577	4.36
8	A'	1571	1515	5.59
9	A'	1554	1500	8.07
10	A'	1544	1490	8.24
11	A'	1459	1408	3.73
12	A'	1370	1322	1.01
13	A'	1241	1197	0.09
14	A'	1234	1191	0.34
15	A'	1104	1065	13.99
16	A'	1065	1028	2.29
17	A'	1038	1002	0.57
18	A'	1032	996	0.13
19	A'	962	928	0.78
20	A'	940	907	1.51
21	A'	798	770	12.67
22	A'	782	755	10.81
23	A'	734	708	51.51
24	A'	581	561	8.12
25	A'	511	493	5.86
26	A'	318	307	0.22
27	A'	136	131	0.90
28	A"	3202	3090	30.45
29	A"	3180	3069	3.84
30	A"	3128	3018	27.80
31	A"	3090	2981	4.24
32	A"	1618	1561	1.25
33	A"	1564	1509	9.85
34	A"	1512	1459	8.19
35	A"	1411	1361	0.74
36	A"	1338	1291	0.01
37	A"	1291	1246	0.33
38	A"	1230	1187	0.15
39	A"	1146	1106	1.66
40	A"	1076	1038	3.33
41	A"	1002	967	0.00
42	A"	871	840	0.01
43	A"	811	783	1.37
44	A"	661	638	0.07
45	A"	424	410	0.00
46	A"	358	345	0.12
47	A"	227	219	0.02
48	A"	50	48	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34803.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 33581.7 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/3-21G

A	B	C
0.14967	0.04883	0.04055

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.244	0.497	0.000
C2	-0.244	-0.218	1.205
C3	-0.244	-1.615	1.207
C4	-0.243	-2.317	0.000
C5	-0.244	-1.615	-1.207
C6	-0.244	-0.218	-1.205
C7	-0.190	2.016	0.000
C8	1.277	2.523	0.000
H9	-0.249	0.324	2.146
H10	-0.248	-2.153	2.148
H11	-0.246	-3.401	0.000
H12	-0.248	-2.153	-2.148
H13	-0.249	0.324	-2.146
H14	-0.709	2.404	-0.885
H15	-0.709	2.404	0.885
H16	1.803	2.155	0.887
H17	1.803	2.155	-0.887
H18	1.311	3.618	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		1.4015	2.4323	2.8143	2.4323	1.4015	1.5202	2.5330	2.1527	3.4115	3.8982	3.4115	2.1527	2.1528	2.1528	2.7798	2.7798	3.4871
C2	1.4015		1.3963	2.4204	2.7874	2.4104	2.5394	3.3584	1.0854	2.1524	3.4035	3.8716	3.3944	3.3850	2.6822	3.1506	3.7684	4.3116
C3	2.4323	1.3963		1.3969	2.4144	2.7874	3.8267	4.5704	2.1534	1.0843	2.1562	3.3985	3.8728	4.5540	4.0581	4.3018	4.7735	5.5909
C4	2.8143	2.4204	1.3969		1.3969	2.4204	4.3339	5.0732	3.4027	2.1546	1.0839	2.1546	3.4027	4.8258	4.8258	4.9977	4.9977	6.1357
C5	2.4323	2.7874	2.4144	1.3969		1.3963	3.8267	4.5704	3.8728	3.3985	2.1562	1.0843	2.1534	4.0581	4.5540	4.7735	4.3018	5.5909
C6	1.4015	2.4104	2.7874	2.4204	1.3963		2.5394	3.3584	3.3944	3.8716	3.4035	2.1524	1.0854	2.6822	3.3850	3.7684	3.1506	4.3116
C7	1.5202	2.5394	3.8267	4.3339	3.8267	2.5394		1.5513	2.7336	4.6906	5.4177	4.6906	2.7336	1.0964	1.0964	2.1858	2.1858	2.1951
C8	2.5330	3.3584	4.5704	5.0732	4.5704	3.3584	1.5513		3.4306	5.3670	6.1166	5.3670	3.4306	2.1769	2.1769	1.0949	1.0949	1.0959
H9	2.1527	1.0854	2.1534	3.4027	3.8728	3.3944	2.7336	3.4306		2.4767	4.2986	4.9571	4.2914	3.7042	2.4757	3.0254	4.0942	4.2300
H10	3.4115	2.1524	1.0843	2.1546	3.3985	3.8716	4.6906	5.3670	2.4767		2.4846	4.2966	4.9571	5.4932	4.7513	4.9357	5.6550	6.3525
H11	3.8982	3.4035	2.1562	1.0839	2.1562	3.4035	5.4177	6.1166	4.2986	2.4846		2.4846	4.2986	5.8903	5.8903	5.9881	5.9881	7.1901
H12	3.4115	3.8716	3.3985	2.1546	1.0843	2.1524	4.6906	5.3670	4.9571	4.2966	2.4846		2.4767	4.7513	5.4932	5.6550	4.9357	6.3525
H13	2.1527	3.3944	3.8728	3.4027	2.1534	1.0854	2.7336	3.4306	4.2914	4.9571	4.2986	2.4767		2.4757	3.7042	4.0942	3.0254	4.2300
H14	2.1528	3.3850	4.5540	4.8258	4.0581	2.6822	1.0964	2.1769	3.7042	5.4932	5.8903	4.7513	2.4757		1.7691	3.0839	2.5246	2.5174
H15	2.1528	2.6822	4.0581	4.8258	4.5540	3.3850	1.0964	2.1769	2.4757	4.7513	5.8903	5.4932	3.7042	1.7691		2.5246	3.0839	2.5174
H16	2.7798	3.1506	4.3018	4.9977	4.7735	3.7684	2.1858	1.0949	3.0254	4.9357	5.9881	5.6550	4.0942	3.0839	2.5246		1.7732	1.7803
H17	2.7798	3.7684	4.7735	4.9977	4.3018	3.1506	2.1858	1.0949	4.0942	5.6550	5.9881	4.9357	3.0254	2.5246	3.0839	1.7732		1.7803
H18	3.4871	4.3116	5.5909	6.1357	5.5909	4.3116	2.1951	1.0959	4.2300	6.3525	7.1901	6.3525	4.2300	2.5174	2.5174	1.7803	1.7803

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.772	C1	C2	H9	119.363
C1	C6	C5	120.772	C1	C6	H13	119.363
C1	C7	C8	111.109	C1	C7	H14	109.654
C1	C7	H15	109.654	C2	C1	C6	118.622
C2	C1	C7	120.668	C2	C3	C4	120.121
C2	C3	H10	119.860	C3	C2	H9	119.864
C3	C4	C5	119.592	C3	C4	H11	120.204
C4	C3	H10	120.019	C4	C5	C6	120.121
C4	C5	H12	120.019	C5	C4	H11	120.204
C5	C6	H13	119.864	C6	C1	C7	120.668
C6	C5	H12	119.860	C7	C8	H16	110.187
C7	C8	H17	110.187	C7	C8	H18	110.857
C8	C7	H14	109.398	C8	C7	H15	109.398
H14	C7	H15	107.554	H16	C8	H17	108.137
H16	C8	H18	108.704	H17	C8	H18	108.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.038
2	C	-0.190
3	C	-0.183
4	C	-0.189
5	C	-0.183
6	C	-0.190
7	C	-0.439
8	C	-0.537
9	H	0.178
10	H	0.184
11	H	0.183
12	H	0.184
13	H	0.178
14	H	0.197
15	H	0.197
16	H	0.194
17	H	0.194
18	H	0.185

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.098	0.311	0.000	0.326
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.982	0.035	0.000
y	0.035	-44.431	0.000
z	0.000	0.000	-44.486

Traceless
	x	y	z
x	-8.523	0.035	0.000
y	0.035	4.302	0.000
z	0.000	0.000	4.221

Polar
3z²-r²	8.442
x²-y²	-8.550
xy	0.035
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.348	0.644	0.000
y	0.644	14.764	0.000
z	0.000	0.000	12.150

<r²> (average value of r²) Å²

<r²>	290.832
(<r²>)^1/2	17.054

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)