CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-49.614827
Energy at 298.15K	-49.625773
Nuclear repulsion energy	176.075717

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3067	27.72
2	A'	3332	3040	19.01
3	A'	3313	3023	12.82
4	A'	3227	2944	89.56
5	A'	3164	2887	44.65
6	A'	3138	2863	58.53
7	A'	1778	1622	9.07
8	A'	1651	1507	6.33
9	A'	1643	1499	16.61
10	A'	1632	1489	0.52
11	A'	1549	1414	3.39
12	A'	1483	1353	3.82
13	A'	1321	1206	0.28
14	A'	1300	1186	0.75
15	A'	1184	1080	6.42
16	A'	1135	1036	0.24
17	A'	1116	1018	3.11
18	A'	1081	986	0.08
19	A'	1046	955	3.06
20	A'	1036	946	1.68
21	A'	863	787	60.85
22	A'	820	748	10.34
23	A'	781	713	38.68
24	A'	614	561	12.08
25	A'	537	490	5.83
26	A'	338	309	0.34
27	A'	148	135	1.29
28	A"	3343	3051	72.28
29	A"	3317	3026	6.96
30	A"	3239	2955	71.64
31	A"	3204	2924	6.70
32	A"	1750	1597	1.87
33	A"	1632	1489	8.74
34	A"	1591	1452	8.64
35	A"	1478	1349	0.42
36	A"	1397	1275	0.03
37	A"	1344	1226	0.05
38	A"	1259	1149	0.04
39	A"	1198	1094	3.49
40	A"	1133	1034	3.15
41	A"	1121	1023	0.02
42	A"	973	888	0.00
43	A"	861	785	0.48
44	A"	681	622	0.08
45	A"	458	418	0.00
46	A"	375	343	0.12
47	A"	227	207	0.08
48	A"	36	32	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36602.6 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 33399.8 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/CEP-121G

A	B	C
0.15074	0.04806	0.03992

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	0.492	0.000
C2	-0.236	-0.229	1.207
C3	-0.236	-1.630	1.210
C4	-0.235	-2.337	0.000
C5	-0.236	-1.630	-1.210
C6	-0.236	-0.229	-1.207
C7	-0.195	2.015	0.000
C8	1.246	2.580	0.000
H9	-0.242	0.303	2.142
H10	-0.240	-2.162	2.144
H11	-0.237	-3.412	0.000
H12	-0.240	-2.162	-2.144
H13	-0.242	0.303	-2.142
H14	-0.724	2.391	-0.872
H15	-0.724	2.391	0.872
H16	1.794	2.248	0.878
H17	1.794	2.248	-0.878
H18	1.232	3.667	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		1.4056	2.4425	2.8287	2.4425	1.4056	1.5239	2.5588	2.1508	3.4118	3.9036	3.4118	2.1508	2.1471	2.1471	2.8218	2.8218	3.4974
C2	1.4056		1.4011	2.4289	2.7932	2.4135	2.5484	3.3975	1.0763	2.1483	3.4039	3.8685	3.3912	3.3801	2.6864	3.2193	3.8213	4.3353
C3	2.4425	1.4011		1.4010	2.4192	2.7932	3.8410	4.6243	2.1463	1.0754	2.1535	3.3958	3.8695	4.5545	4.0651	4.3898	4.8496	5.6288
C4	2.8287	2.4289	1.4010		1.4010	2.4289	4.3523	5.1351	3.3998	2.1514	1.0749	2.1514	3.3998	4.8328	4.8328	5.0902	5.0902	6.1811
C5	2.4425	2.7932	2.4192	1.4010		1.4011	3.8410	4.6243	3.8695	3.3958	2.1535	1.0754	2.1463	4.0651	4.5545	4.8496	4.3898	5.6288
C6	1.4056	2.4135	2.7932	2.4289	1.4011		2.5484	3.3975	3.3912	3.8685	3.4039	2.1483	1.0763	2.6864	3.3801	3.8213	3.2193	4.3353
C7	1.5239	2.5484	3.8410	4.3523	3.8410	2.5484		1.5478	2.7430	4.6956	5.4272	4.6956	2.7430	1.0870	1.0870	2.1864	2.1864	2.1834
C8	2.5588	3.3975	4.6243	5.1351	4.6243	3.3975	1.5478		3.4625	5.4122	6.1726	5.4122	3.4625	2.1628	2.1628	1.0867	1.0867	1.0876
H9	2.1508	1.0763	2.1463	3.3998	3.8695	3.3912	2.7430	3.4625		2.4649	4.2882	4.9448	4.2849	3.6987	2.4917	3.0864	4.1293	4.2525
H10	3.4118	2.1483	1.0754	2.1514	3.3958	3.8685	4.6956	5.4122	2.4649		2.4819	4.2885	4.9448	5.4831	4.7525	5.0189	5.7202	6.3834
H11	3.9036	3.4039	2.1535	1.0749	2.1535	3.4039	5.4272	6.1726	4.2882	2.4819		2.4819	4.2882	5.8885	5.8885	6.0771	6.0771	7.2302
H12	3.4118	3.8685	3.3958	2.1514	1.0754	2.1483	4.6956	5.4122	4.9448	4.2885	2.4819		2.4649	4.7525	5.4831	5.7202	5.0189	6.3834
H13	2.1508	3.3912	3.8695	3.3998	2.1463	1.0763	2.7430	3.4625	4.2849	4.9448	4.2882	2.4649		2.4917	3.6987	4.1293	3.0864	4.2525
H14	2.1471	3.3801	4.5545	4.8328	4.0651	2.6864	1.0870	2.1628	3.6987	5.4831	5.8885	4.7525	2.4917		1.7437	3.0696	2.5219	2.4933
H15	2.1471	2.6864	4.0651	4.8328	4.5545	3.3801	1.0870	2.1628	2.4917	4.7525	5.8885	5.4831	3.6987	1.7437		2.5219	3.0696	2.4933
H16	2.8218	3.2193	4.3898	5.0902	4.8496	3.8213	2.1864	1.0867	3.0864	5.0189	6.0771	5.7202	4.1293	3.0696	2.5219		1.7563	1.7608
H17	2.8218	3.8213	4.8496	5.0902	4.3898	3.2193	2.1864	1.0867	4.1293	5.7202	6.0771	5.0189	3.0864	2.5219	3.0696	1.7563		1.7608
H18	3.4974	4.3353	5.6288	6.1811	5.6288	4.3353	2.1834	1.0876	4.2525	6.3834	7.2302	6.3834	4.2525	2.4933	2.4933	1.7608	1.7608

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.967	C1	C2	H9	119.533
C1	C6	C5	120.967	C1	C6	H13	119.533
C1	C7	C8	112.818	C1	C7	H14	109.504
C1	C7	H15	109.504	C2	C1	C6	118.300
C2	C1	C7	120.843	C2	C3	C4	120.182
C2	C3	H10	119.762	C3	C2	H9	119.500
C3	C4	C5	119.402	C3	C4	H11	120.299
C4	C3	H10	120.056	C4	C5	C6	120.182
C4	C5	H12	120.056	C5	C4	H11	120.299
C5	C6	H13	119.500	C6	C1	C7	120.843
C6	C5	H12	119.762	C7	C8	H16	110.962
C7	C8	H17	110.962	C7	C8	H18	110.669
C8	C7	H14	109.086	C8	C7	H15	109.086
H14	C7	H15	106.654	H16	C8	H17	107.817
H16	C8	H18	108.156	H17	C8	H18	108.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.324
2	C	-0.308
3	C	-0.142
4	C	-0.209
5	C	-0.142
6	C	-0.308
7	C	-0.392
8	C	-0.451
9	H	0.193
10	H	0.171
11	H	0.173
12	H	0.171
13	H	0.193
14	H	0.145
15	H	0.145
16	H	0.145
17	H	0.145
18	H	0.148

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

	x	y	z	Total
	0.081	0.417	0.000	0.425
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-54.466	-0.075	0.000
y	-0.075	-45.487	0.000
z	0.000	0.000	-45.484

Traceless
	x	y	z
x	-8.980	-0.075	0.000
y	-0.075	4.488	0.000
z	0.000	0.000	4.492

Polar
3z²-r²	8.984
x²-y²	-8.978
xy	-0.075
xz	0.000
yz	0.000

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

	x	y	z
x	7.535	0.582	0.000
y	0.582	15.376	0.000
z	0.000	0.000	13.118

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: HF/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)