CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-308.843838
Energy at 298.15K	-308.854757
Nuclear repulsion energy	341.521719

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3041	21.50
2	A'	3323	3019	12.00
3	A'	3307	3005	9.92
4	A'	3222	2927	72.54
5	A'	3174	2883	30.65
6	A'	3159	2870	45.19
7	A'	1794	1630	7.26
8	A'	1653	1501	15.74
9	A'	1627	1478	3.03
10	A'	1608	1461	0.44
11	A'	1532	1392	1.60
12	A'	1478	1343	5.30
13	A'	1310	1190	0.10
14	A'	1287	1170	0.44
15	A'	1173	1066	5.47
16	A'	1120	1018	2.48
17	A'	1113	1011	0.09
18	A'	1083	984	0.02
19	A'	1032	938	1.03
20	A'	1023	930	2.04
21	A'	850	772	31.40
22	A'	822	747	12.39
23	A'	777	706	39.88
24	A'	610	555	9.83
25	A'	536	487	5.47
26	A'	338	307	0.22
27	A'	149	135	0.96
28	A"	3333	3028	51.67
29	A"	3310	3007	5.05
30	A"	3233	2937	59.13
31	A"	3200	2907	4.55
32	A"	1767	1605	1.94
33	A"	1611	1464	7.75
34	A"	1602	1455	9.02
35	A"	1471	1336	0.36
36	A"	1389	1262	0.03
37	A"	1323	1202	0.00
38	A"	1228	1115	0.12
39	A"	1167	1061	4.16
40	A"	1125	1022	0.58
41	A"	1096	996	0.00
42	A"	949	863	0.01
43	A"	846	768	0.35
44	A"	679	617	0.04
45	A"	453	412	0.00
46	A"	381	346	0.12
47	A"	237	216	0.06
48	A"	46	42	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36447.8 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 33112.8 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 HF/6-311G**

A	B	C
0.15393	0.04890	0.04064

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.230	0.483	0.000
C2	-0.231	-0.231	1.193
C3	-0.231	-1.615	1.195
C4	-0.231	-2.314	0.000
C5	-0.231	-1.615	-1.195
C6	-0.231	-0.231	-1.193
C7	-0.196	1.996	0.000
C8	1.228	2.564	0.000
H9	-0.237	0.301	2.129
H10	-0.236	-2.147	2.130
H11	-0.234	-3.389	0.000
H12	-0.236	-2.147	-2.130
H13	-0.237	0.301	-2.129
H14	-0.730	2.367	-0.871
H15	-0.730	2.367	0.871
H16	1.777	2.235	0.877
H17	1.777	2.235	-0.877
H18	1.209	3.650	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		1.3899	2.4147	2.7967	2.4147	1.3899	1.5137	2.5404	2.1369	3.3848	3.8721	3.3848	2.1369	2.1349	2.1349	2.8047	2.8047	3.4787
C2	1.3899		1.3847	2.4005	2.7605	2.3855	2.5264	3.3704	1.0768	2.1339	3.3763	3.8363	3.3642	3.3545	2.6644	3.1957	3.7944	4.3078
C3	2.4147	1.3847		1.3845	2.3906	2.7605	3.8044	4.5849	2.1318	1.0759	2.1391	3.3679	3.8373	4.5137	4.0263	4.3543	4.8118	5.5882
C4	2.7967	2.4005	1.3845		1.3845	2.4005	4.3102	5.0909	3.3721	2.1367	1.0754	2.1367	3.3721	4.7870	4.7870	5.0490	5.0490	6.1352
C5	2.4147	2.7605	2.3906	1.3845		1.3847	3.8044	4.5849	3.8373	3.3679	2.1391	1.0759	2.1318	4.0263	4.5137	4.8118	4.3543	5.5882
C6	1.3899	2.3855	2.7605	2.4005	1.3847		2.5264	3.3704	3.3642	3.8363	3.3763	2.1339	1.0768	2.6644	3.3545	3.7944	3.1957	4.3078
C7	1.5137	2.5264	3.8044	4.3102	3.8044	2.5264		1.5332	2.7218	4.6595	5.3856	4.6595	2.7218	1.0862	1.0862	2.1729	2.1729	2.1706
C8	2.5404	3.3704	4.5849	5.0909	4.5849	3.3704	1.5332		3.4350	5.3736	6.1297	5.3736	3.4350	2.1517	2.1517	1.0858	1.0858	1.0865
H9	2.1369	1.0768	2.1318	3.3721	3.8373	3.3642	2.7218	3.4350		2.4487	4.2605	4.9131	4.2582	3.6753	2.4685	3.0603	4.1030	4.2239
H10	3.3848	2.1339	1.0759	2.1367	3.3679	3.8363	4.6595	5.3736	2.4487		2.4657	4.2605	4.9131	5.4432	4.7128	4.9829	5.6835	6.3434
H11	3.8721	3.3763	2.1391	1.0754	2.1391	3.3763	5.3856	6.1297	4.2605	2.4657		2.4657	4.2605	5.8426	5.8426	6.0369	6.0369	7.1856
H12	3.3848	3.8363	3.3679	2.1367	1.0759	2.1339	4.6595	5.3736	4.9131	4.2605	2.4657		2.4487	4.7128	5.4432	5.6835	4.9829	6.3434
H13	2.1369	3.3642	3.8373	3.3721	2.1318	1.0768	2.7218	3.4350	4.2582	4.9131	4.2605	2.4487		2.4685	3.6753	4.1030	3.0603	4.2239
H14	2.1349	3.3545	4.5137	4.7870	4.0263	2.6644	1.0862	2.1517	3.6753	5.4432	5.8426	4.7128	2.4685		1.7412	3.0590	2.5106	2.4831
H15	2.1349	2.6644	4.0263	4.7870	4.5137	3.3545	1.0862	2.1517	2.4685	4.7128	5.8426	5.4432	3.6753	1.7412		2.5106	3.0590	2.4831
H16	2.8047	3.1957	4.3543	5.0490	4.8118	3.7944	2.1729	1.0858	3.0603	4.9829	6.0369	5.6835	4.1030	3.0590	2.5106		1.7541	1.7589
H17	2.8047	3.7944	4.8118	5.0490	4.3543	3.1957	2.1729	1.0858	4.1030	5.6835	6.0369	4.9829	3.0603	2.5106	3.0590	1.7541		1.7589
H18	3.4787	4.3078	5.5882	6.1352	5.5882	4.3078	2.1706	1.0865	4.2239	6.3434	7.1856	6.3434	4.2239	2.4831	2.4831	1.7589	1.7589

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.992	C1	C2	H9	119.523
C1	C6	C5	120.992	C1	C6	H13	119.523
C1	C7	C8	112.973	C1	C7	H14	109.290
C1	C7	H15	109.290	C2	C1	C6	118.228
C2	C1	C7	120.880	C2	C3	C4	120.195
C2	C3	H10	119.760	C3	C2	H9	119.485
C3	C4	C5	119.397	C3	C4	H11	120.301
C4	C3	H10	120.044	C4	C5	C6	120.195
C4	C5	H12	120.044	C5	C4	H11	120.301
C5	C6	H13	119.485	C6	C1	C7	120.880
C6	C5	H12	119.760	C7	C8	H16	110.974
C7	C8	H17	110.974	C7	C8	H18	110.748
C8	C7	H14	109.269	C8	C7	H15	109.269
H14	C7	H15	106.547	H16	C8	H17	107.751
H16	C8	H18	108.135	H17	C8	H18	108.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.106
2	C	-0.099
3	C	-0.074
4	C	-0.113
5	C	-0.074
6	C	-0.099
7	C	-0.153
8	C	-0.209
9	H	0.086
10	H	0.096
11	H	0.095
12	H	0.096
13	H	0.086
14	H	0.100
15	H	0.100
16	H	0.090
17	H	0.090
18	H	0.088

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

	x	y	z	Total
	0.035	0.316	0.000	0.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.780	-0.150	0.000
y	-0.150	-45.227	0.000
z	0.000	0.000	-45.092

Traceless
	x	y	z
x	-8.620	-0.150	0.000
y	-0.150	4.209	0.000
z	0.000	0.000	4.411

Polar
3z²-r²	8.823
x²-y²	-8.553
xy	-0.150
xz	0.000
yz	0.000

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

	x	y	z
x	7.382	0.642	0.000
y	0.642	15.387	0.000
z	0.000	0.000	12.860

<r²> (average value of r²) Å²

<r²>	289.957
(<r²>)^1/2	17.028

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: HF/6-311G**

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: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)