CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-309.879168
Energy at 298.15K	-309.889504
HF Energy	-308.773615
Nuclear repulsion energy	340.238506

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3055	17.09
2	A'	3233	3034	4.19
3	A'	3217	3019	9.43
4	A'	3182	2985	38.05
5	A'	3101	2910	24.98
6	A'	3100	2908	26.13
7	A'	1719	1613	3.82
8	A'	1583	1486	13.99
9	A'	1568	1471	3.20
10	A'	1552	1456	0.54
11	A'	1470	1379	2.47
12	A'	1410	1323	3.10
13	A'	1267	1189	0.15
14	A'	1243	1166	0.11
15	A'	1123	1053	7.77
16	A'	1083	1016	2.20
17	A'	1035	971	0.34
18	A'	1013	950	2.20
19	A'	917	861	0.17
20	A'	887	832	0.48
21	A'	800	751	1.08
22	A'	752	706	61.23
23	A'	625	587	9.27
24	A'	546	513	1.11
25	A'	498	468	5.06
26	A'	313	293	0.26
27	A'	138	129	0.63
28	A"	3243	3043	32.90
29	A"	3218	3019	6.42
30	A"	3185	2988	26.89
31	A"	3140	2946	9.64
32	A"	1693	1589	0.74
33	A"	1557	1461	8.23
34	A"	1533	1439	7.93
35	A"	1392	1306	0.38
36	A"	1346	1263	0.07
37	A"	1305	1224	0.07
38	A"	1213	1138	0.03
39	A"	1153	1082	3.23
40	A"	1089	1022	1.75
41	A"	921	865	0.00
42	A"	856	804	0.02
43	A"	810	760	0.68
44	A"	645	605	0.04
45	A"	408	383	0.00
46	A"	366	343	0.08
47	A"	229	215	0.02
48	A"	37	34	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34983.3 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 32824.8 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 MP3=FULL/6-31G*

A	B	C
0.15120	0.04900	0.04064

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.239	0.494	0.000
C2	-0.235	-0.221	1.202
C3	-0.235	-1.615	1.205
C4	-0.235	-2.318	0.000
C5	-0.235	-1.615	-1.205
C6	-0.235	-0.221	-1.202
C7	-0.191	2.003	0.000
C8	1.244	2.540	0.000
H9	-0.239	0.321	2.147
H10	-0.239	-2.153	2.150
H11	-0.238	-3.404	0.000
H12	-0.239	-2.153	-2.150
H13	-0.239	0.321	-2.147
H14	-0.725	2.383	-0.880
H15	-0.725	2.383	0.880
H16	1.786	2.192	0.884
H17	1.786	2.192	-0.884
H18	1.252	3.635	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		1.3988	2.4292	2.8117	2.4292	1.3988	1.5102	2.5271	2.1537	3.4103	3.8983	3.4103	2.1537	2.1396	2.1396	2.7869	2.7869	3.4772
C2	1.3988		1.3944	2.4171	2.7821	2.4047	2.5288	3.3555	1.0885	2.1523	3.4030	3.8693	3.3925	3.3694	2.6688	3.1641	3.7769	4.3045
C3	2.4292	1.3944		1.3949	2.4102	2.7821	3.8143	4.5729	2.1527	1.0872	2.1571	3.3978	3.8707	4.5354	4.0411	4.3228	4.7906	5.5888
C4	2.8117	2.4171	1.3949		1.3949	2.4171	4.3213	5.0784	3.4013	2.1561	1.0867	2.1561	3.4013	4.8071	4.8071	5.0207	5.0207	6.1361
C5	2.4292	2.7821	2.4102	1.3949		1.3944	3.8143	4.5729	3.8707	3.3978	2.1571	1.0872	2.1527	4.0411	4.5354	4.7906	4.3228	5.5888
C6	1.3988	2.4047	2.7821	2.4171	1.3944		2.5288	3.3555	3.3925	3.8693	3.4030	2.1523	1.0885	2.6688	3.3694	3.7769	3.1641	4.3045
C7	1.5102	2.5288	3.8143	4.3213	3.8143	2.5288		1.5325	2.7281	4.6800	5.4080	4.6800	2.7281	1.0963	1.0963	2.1748	2.1748	2.1788
C8	2.5271	3.3555	4.5729	5.0784	4.5729	3.3555	1.5325		3.4258	5.3715	6.1269	5.3715	3.4258	2.1617	2.1617	1.0946	1.0946	1.0948
H9	2.1537	1.0885	2.1527	3.4013	3.8707	3.3925	2.7281	3.4258		2.4740	4.2993	4.9579	4.2933	3.6941	2.4686	3.0331	4.0981	4.2214
H10	3.4103	2.1523	1.0872	2.1561	3.3978	3.8693	4.6800	5.3715	2.4740		2.4873	4.2997	4.9579	5.4764	4.7357	4.9584	5.6737	6.3525
H11	3.8983	3.4030	2.1571	1.0867	2.1571	3.4030	5.4080	6.1269	4.2993	2.4873		2.4873	4.2993	5.8739	5.8739	6.0169	6.0169	7.1958
H12	3.4103	3.8693	3.3978	2.1561	1.0872	2.1523	4.6800	5.3715	4.9579	4.2997	2.4873		2.4740	4.7357	5.4764	5.6737	4.9584	6.3525
H13	2.1537	3.3925	3.8707	3.4013	2.1527	1.0885	2.7281	3.4258	4.2933	4.9579	4.2993	2.4740		2.4686	3.6941	4.0981	3.0331	4.2214
H14	2.1396	3.3694	4.5354	4.8071	4.0411	2.6688	1.0963	2.1617	3.6941	5.4764	5.8739	4.7357	2.4686		1.7591	3.0746	2.5182	2.4999
H15	2.1396	2.6688	4.0411	4.8071	4.5354	3.3694	1.0963	2.1617	2.4686	4.7357	5.8739	5.4764	3.6941	1.7591		2.5182	3.0746	2.4999
H16	2.7869	3.1641	4.3228	5.0207	4.7906	3.7769	2.1748	1.0946	3.0331	4.9584	6.0169	5.6737	4.0981	3.0746	2.5182		1.7689	1.7750
H17	2.7869	3.7769	4.7906	5.0207	4.3228	3.1641	2.1748	1.0946	4.0981	5.6737	6.0169	4.9584	3.0331	2.5182	3.0746	1.7689		1.7750
H18	3.4772	4.3045	5.5888	6.1361	5.5888	4.3045	2.1788	1.0948	4.2214	6.3525	7.1958	6.3525	4.2214	2.4999	2.4999	1.7750	1.7750

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.844	C1	C2	H9	119.438
C1	C6	C5	120.844	C1	C6	H13	119.438
C1	C7	C8	112.308	C1	C7	H14	109.316
C1	C7	H15	109.316	C2	C1	C6	118.536
C2	C1	C7	120.710	C2	C3	C4	120.124
C2	C3	H10	119.778	C3	C2	H9	119.716
C3	C4	C5	119.526	C3	C4	H11	120.237
C4	C3	H10	120.098	C4	C5	C6	120.124
C4	C5	H12	120.098	C5	C4	H11	120.237
C5	C6	H13	119.716	C6	C1	C7	120.710
C6	C5	H12	119.778	C7	C8	H16	110.649
C7	C8	H17	110.649	C7	C8	H18	110.952
C8	C7	H14	109.518	C8	C7	H15	109.518
H14	C7	H15	106.704	H16	C8	H17	107.812
H16	C8	H18	108.337	H17	C8	H18	108.337

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)