CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-306.910428
Energy at 298.15K	-306.920108
Nuclear repulsion energy	332.861579

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3120	4.10
2	A'	3368	3116	1.15
3	A'	3351	3100	0.93
4	A'	3337	3087	0.01
5	A'	3232	2990	5.21
6	A'	3210	2970	3.52
7	A'	1677	1552	4.21
8	A'	1650	1526	1.36
9	A'	1615	1494	1.88
10	A'	1575	1457	15.11
11	A'	1522	1408	2.76
12	A'	1423	1316	10.65
13	A'	1253	1159	0.58
14	A'	1228	1136	0.11
15	A'	1126	1042	8.76
16	A'	1066	986	0.00
17	A'	1026	949	0.91
18	A'	1009	933	1.89
19	A'	1004	929	0.30
20	A'	927	858	0.66
21	A'	790	731	1.85
22	A'	761	704	14.86
23	A'	713	660	9.88
24	A'	563	521	1.81
25	A'	493	456	2.00
26	A'	308	285	0.08
27	A'	135	125	0.38
28	A"	3379	3127	3.16
29	A"	3357	3106	2.08
30	A"	3343	3093	0.03
31	A"	3336	3087	0.95
32	A"	1658	1534	1.07
33	A"	1641	1518	3.53
34	A"	1527	1413	10.01
35	A"	1396	1291	0.11
36	A"	1354	1252	0.11
37	A"	1310	1212	0.22
38	A"	1213	1122	0.05
39	A"	1151	1065	0.17
40	A"	1090	1008	0.18
41	A"	990	916	0.00
42	A"	868	803	0.02
43	A"	828	766	3.19
44	A"	636	588	0.03
45	A"	408	378	0.00
46	A"	340	314	0.11
47	A"	203	188	0.02
48	A"	35	33	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35895.6 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 33210.6 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 BLYP/STO-3G

A	B	C
0.14555	0.04661	0.03869

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.238	0.495	0.000
C2	-0.236	-0.235	1.227
C3	-0.236	-1.655	1.228
C4	-0.236	-2.369	0.000
C5	-0.236	-1.655	-1.228
C6	-0.236	-0.235	-1.227
C7	-0.208	2.051	0.000
C8	1.263	2.620	0.000
H9	-0.241	0.315	2.188
H10	-0.239	-2.205	2.189
H11	-0.238	-3.475	0.000
H12	-0.239	-2.205	-2.189
H13	-0.241	0.315	-2.188
H14	-0.742	2.431	-0.898
H15	-0.742	2.431	0.898
H16	1.813	2.277	0.899
H17	1.813	2.277	-0.899
H18	1.243	3.729	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		1.4280	2.4764	2.8647	2.4764	1.4280	1.5564	2.6011	2.1950	3.4757	3.9707	3.4757	2.1950	2.1927	2.1927	2.8618	2.8618	3.5567
C2	1.4280		1.4205	2.4626	2.8371	2.4548	2.5947	3.4499	1.1066	2.1923	3.4656	3.9435	3.4591	3.4466	2.7328	3.2585	3.8770	4.4051
C3	2.4764	1.4205		1.4211	2.4570	2.8371	3.9047	4.6938	2.1915	1.1064	2.1962	3.4611	3.9437	4.6339	4.1302	4.4466	4.9183	5.7171
C4	2.8647	2.4626	1.4211		1.4211	2.4626	4.4208	5.2095	3.4633	2.1948	1.1061	2.1948	3.4633	4.9098	4.9098	5.1573	5.1573	6.2752
C5	2.4764	2.8371	2.4570	1.4211		1.4205	3.9047	4.6938	3.9437	3.4611	2.1962	1.1064	2.1915	4.1302	4.6339	4.9183	4.4466	5.7171
C6	1.4280	2.4548	2.8371	2.4626	1.4205		2.5947	3.4499	3.4591	3.9435	3.4656	2.1923	1.1066	2.7328	3.4466	3.8770	3.2585	4.4051
C7	1.5564	2.5947	3.9047	4.4208	3.9047	2.5947		1.5764	2.7929	4.7860	5.5269	4.7860	2.7929	1.1120	1.1120	2.2233	2.2233	2.2180
C8	2.6011	3.4499	4.6938	5.2095	4.6938	3.4499	1.5764		3.5153	5.5067	6.2774	5.5067	3.5153	2.2047	2.2047	1.1084	1.1084	1.1092
H9	2.1950	1.1066	2.1915	3.4633	3.9437	3.4591	2.7929	3.5153		2.5203	4.3769	5.0501	4.3753	3.7749	2.5274	3.1191	4.1946	4.3175
H10	3.4757	2.1923	1.1064	2.1948	3.4611	3.9435	4.7860	5.5067	2.5203		2.5307	4.3772	5.0501	5.5922	4.8381	5.0955	5.8167	6.4960
H11	3.9707	3.4656	2.1962	1.1061	2.1962	3.4656	5.5269	6.2774	4.3769	2.5307		2.5307	4.3769	5.9955	5.9955	6.1731	6.1731	7.3551
H12	3.4757	3.9435	3.4611	2.1948	1.1064	2.1923	4.7860	5.5067	5.0501	4.3772	2.5307		2.5203	4.8381	5.5922	5.8167	5.0955	6.4960
H13	2.1950	3.4591	3.9437	3.4633	2.1915	1.1066	2.7929	3.5153	4.3753	5.0501	4.3769	2.5203		2.5274	3.7749	4.1946	3.1191	4.3175
H14	2.1927	3.4466	4.6339	4.9098	4.1302	2.7328	1.1120	2.2047	3.7749	5.5922	5.9955	4.8381	2.5274		1.7968	3.1277	2.5597	2.5363
H15	2.1927	2.7328	4.1302	4.9098	4.6339	3.4466	1.1120	2.2047	2.5274	4.8381	5.9955	5.5922	3.7749	1.7968		2.5597	3.1277	2.5363
H16	2.8618	3.2585	4.4466	5.1573	4.9183	3.8770	2.2233	1.1084	3.1191	5.0955	6.1731	5.8167	4.1946	3.1277	2.5597		1.7978	1.8001
H17	2.8618	3.8770	4.9183	5.1573	4.4466	3.2585	2.2233	1.1084	4.1946	5.8167	6.1731	5.0955	3.1191	2.5597	3.1277	1.7978		1.8001
H18	3.5567	4.4051	5.7171	6.2752	5.7171	4.4051	2.2180	1.1092	4.3175	6.4960	7.3551	6.4960	4.3175	2.5363	2.5363	1.8001	1.8001

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.778	C1	C2	H9	119.462
C1	C6	C5	120.778	C1	C6	H13	119.462
C1	C7	C8	112.254	C1	C7	H14	109.387
C1	C7	H15	109.387	C2	C1	C6	118.531
C2	C1	C7	120.727	C2	C3	C4	120.136
C2	C3	H10	119.844	C3	C2	H9	119.759
C3	C4	C5	119.640	C3	C4	H11	120.180
C4	C3	H10	120.019	C4	C5	C6	120.136
C4	C5	H12	120.019	C5	C4	H11	120.180
C5	C6	H13	119.759	C6	C1	C7	120.727
C6	C5	H12	119.844	C7	C8	H16	110.592
C7	C8	H17	110.592	C7	C8	H18	110.143
C8	C7	H14	108.962	C8	C7	H15	108.962
H14	C7	H15	107.784	H16	C8	H17	108.382
H16	C8	H18	108.533	H17	C8	H18	108.533

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.001
2	C	-0.082
3	C	-0.079
4	C	-0.080
5	C	-0.079
6	C	-0.082
7	C	-0.130
8	C	-0.209
9	H	0.073
10	H	0.076
11	H	0.075
12	H	0.076
13	H	0.073
14	H	0.074
15	H	0.074
16	H	0.074
17	H	0.074
18	H	0.072

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

	x	y	z	Total
	0.076	0.386	0.000	0.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.477	0.012	0.000
y	0.012	-42.345	0.000
z	0.000	0.000	-42.617

Traceless
	x	y	z
x	-4.996	0.012	0.000
y	0.012	2.701	0.000
z	0.000	0.000	2.295

Polar
3z²-r²	4.589
x²-y²	-5.131
xy	0.012
xz	0.000
yz	0.000

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

	x	y	z
x	2.770	0.415	0.000
y	0.415	10.474	0.000
z	0.000	0.000	8.551

<r²> (average value of r²) Å²

<r²>	300.704
(<r²>)^1/2	17.341

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)