CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-310.774035
Energy at 298.15K	-310.784233
HF Energy	-310.774035
Nuclear repulsion energy	339.511882

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3094	20.33
2	A'	3118	3073	6.98
3	A'	3103	3059	11.89
4	A'	3050	3006	51.07
5	A'	2981	2938	36.23
6	A'	2978	2935	37.33
7	A'	1607	1584	6.23
8	A'	1499	1477	11.42
9	A'	1482	1461	3.17
10	A'	1463	1442	1.00
11	A'	1381	1361	2.38
12	A'	1322	1303	1.69
13	A'	1202	1184	0.32
14	A'	1184	1167	0.27
15	A'	1059	1044	8.16
16	A'	1033	1018	4.13
17	A'	1004	989	0.00
18	A'	952	938	1.47
19	A'	937	923	0.25
20	A'	881	868	1.34
21	A'	769	758	2.10
22	A'	737	726	35.04
23	A'	677	668	32.37
24	A'	551	543	6.13
25	A'	488	481	6.48
26	A'	303	299	0.15
27	A'	127	125	0.83
28	A"	3127	3082	43.86
29	A"	3104	3060	7.92
30	A"	3056	3012	38.46
31	A"	3016	2973	8.15
32	A"	1587	1564	0.68
33	A"	1470	1449	8.85
34	A"	1457	1436	4.41
35	A"	1340	1321	0.37
36	A"	1336	1316	0.21
37	A"	1249	1231	0.02
38	A"	1166	1149	0.05
39	A"	1101	1086	3.41
40	A"	1037	1022	3.18
41	A"	912	899	0.01
42	A"	823	811	0.03
43	A"	780	769	0.47
44	A"	628	619	0.05
45	A"	394	389	0.01
46	A"	351	346	0.07
47	A"	214	211	0.04
48	A"	30	30	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33602.0 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 33118.1 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 B97D3/TZVP

A	B	C
0.15049	0.04878	0.04048

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.242	0.498	0.000
C2	-0.242	-0.221	1.203
C3	-0.242	-1.617	1.207
C4	-0.241	-2.320	0.000
C5	-0.242	-1.617	-1.207
C6	-0.242	-0.221	-1.203
C7	-0.184	2.008	0.000
C8	1.261	2.536	0.000
H9	-0.245	0.322	2.148
H10	-0.246	-2.156	2.151
H11	-0.244	-3.407	0.000
H12	-0.246	-2.156	-2.151
H13	-0.245	0.322	-2.148
H14	-0.713	2.395	-0.881
H15	-0.713	2.395	0.881
H16	1.803	2.183	0.885
H17	1.803	2.183	-0.885
H18	1.281	3.632	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	2.4344	2.8178	2.4344	1.4015	1.5112	2.5323	2.1547	3.4161	3.9052	3.4161	2.1547	2.1437	2.1437	2.7931	2.7931	3.4849
C2	1.4015		1.3959	2.4197	2.7849	2.4066	2.5334	3.3623	1.0890	2.1549	3.4063	3.8728	3.3944	3.3771	2.6769	3.1713	3.7835	4.3142
C3	2.4344	1.3959		1.3966	2.4131	2.7849	3.8205	4.5779	2.1547	1.0879	2.1593	3.4010	3.8739	4.5462	4.0519	4.3263	4.7944	5.5969
C4	2.8178	2.4197	1.3966		1.3966	2.4197	4.3283	5.0829	3.4045	2.1577	1.0875	2.1577	3.4045	4.8192	4.8192	5.0231	5.0231	6.1438
C5	2.4344	2.7849	2.4131	1.3966		1.3959	3.8205	4.5779	3.8739	3.4010	2.1593	1.0879	2.1547	4.0519	4.5462	4.7944	4.3263	5.5969
C6	1.4015	2.4066	2.7849	2.4197	1.3959		2.5334	3.3623	3.3944	3.8728	3.4063	2.1549	1.0890	2.6769	3.3771	3.7835	3.1713	4.3142
C7	1.5112	2.5334	3.8205	4.3283	3.8205	2.5334		1.5387	2.7310	4.6871	5.4157	4.6871	2.7310	1.0975	1.0975	2.1823	2.1823	2.1877
C8	2.5323	3.3623	4.5779	5.0829	4.5779	3.3623	1.5387		3.4326	5.3771	6.1310	5.3771	3.4326	2.1660	2.1660	1.0960	1.0960	1.0966
H9	2.1547	1.0890	2.1547	3.4045	3.8739	3.3944	2.7310	3.4326		2.4776	4.3034	4.9618	4.2950	3.6994	2.4738	3.0416	4.1050	4.2309
H10	3.4161	2.1549	1.0879	2.1577	3.4010	3.8728	4.6871	5.3771	2.4776		2.4890	4.3028	4.9618	5.4879	4.7474	4.9623	5.6778	6.3611
H11	3.9052	3.4063	2.1593	1.0875	2.1593	3.4063	5.4157	6.1310	4.3034	2.4890		2.4890	4.3034	5.8871	5.8871	6.0183	6.0183	7.2031
H12	3.4161	3.8728	3.4010	2.1577	1.0879	2.1549	4.6871	5.3771	4.9618	4.3028	2.4890		2.4776	4.7474	5.4879	5.6778	4.9623	6.3611
H13	2.1547	3.3944	3.8739	3.4045	2.1547	1.0890	2.7310	3.4326	4.2950	4.9618	4.3034	2.4776		2.4738	3.6994	4.1050	3.0416	4.2309
H14	2.1437	3.3771	4.5462	4.8192	4.0519	2.6769	1.0975	2.1660	3.6994	5.4879	5.8871	4.7474	2.4738		1.7614	3.0807	2.5247	2.5067
H15	2.1437	2.6769	4.0519	4.8192	4.5462	3.3771	1.0975	2.1660	2.4738	4.7474	5.8871	5.4879	3.6994	1.7614		2.5247	3.0807	2.5067
H16	2.7931	3.1713	4.3263	5.0231	4.7944	3.7835	2.1823	1.0960	3.0416	4.9623	6.0183	5.6778	4.1050	3.0807	2.5247		1.7694	1.7768
H17	2.7931	3.7835	4.7944	5.0231	4.3263	3.1713	2.1823	1.0960	4.1050	5.6778	6.0183	4.9623	3.0416	2.5247	3.0807	1.7694		1.7768
H18	3.4849	4.3142	5.5969	6.1438	5.5969	4.3142	2.1877	1.0966	4.2309	6.3611	7.2031	6.3611	4.2309	2.5067	2.5067	1.7768	1.7768

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.976	C1	C2	H9	119.277
C1	C6	C5	120.976	C1	C6	H13	119.277
C1	C7	C8	112.249	C1	C7	H14	109.495
C1	C7	H15	109.495	C2	C1	C6	118.315
C2	C1	C7	120.817	C2	C3	C4	120.106
C2	C3	H10	119.845	C3	C2	H9	119.746
C3	C4	C5	119.520	C3	C4	H11	120.240
C4	C3	H10	120.049	C4	C5	C6	120.106
C4	C5	H12	120.049	C5	C4	H11	120.240
C5	C6	H13	119.746	C6	C1	C7	120.817
C6	C5	H12	119.845	C7	C8	H16	110.717
C7	C8	H17	110.717	C7	C8	H18	111.118
C8	C7	H14	109.357	C8	C7	H15	109.357
H14	C7	H15	106.733	H16	C8	H17	107.637
H16	C8	H18	108.265	H17	C8	H18	108.265

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.179
2	C	-0.160
3	C	-0.058
4	C	-0.099
5	C	-0.058
6	C	-0.160
7	C	-0.261
8	C	-0.331
9	H	0.074
10	H	0.079
11	H	0.083
12	H	0.079
13	H	0.074
14	H	0.115
15	H	0.115
16	H	0.107
17	H	0.107
18	H	0.114

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

	x	y	z	Total
	0.072	0.371	0.000	0.378
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.982	-0.079	0.000
y	-0.079	-45.428	0.000
z	0.000	0.000	-45.443

Traceless
	x	y	z
x	-7.547	-0.079	0.000
y	-0.079	3.785	0.000
z	0.000	0.000	3.762

Polar
3z²-r²	7.524
x²-y²	-7.555
xy	-0.079
xz	0.000
yz	0.000

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

	x	y	z
x	9.067	0.865	0.000
y	0.865	17.415	0.000
z	0.000	0.000	14.289

<r²> (average value of r²) Å²

<r²>	291.498
(<r²>)^1/2	17.073

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)