CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-310.651393
Energy at 298.15K	-310.661846
Nuclear repulsion energy	339.916949

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3094	20.19
2	A'	3218	3069	7.43
3	A'	3201	3053	11.14
4	A'	3150	3004	45.16
5	A'	3061	2920	30.46
6	A'	3060	2919	36.60
7	A'	1683	1605	5.05
8	A'	1560	1488	14.97
9	A'	1549	1477	5.83
10	A'	1533	1462	1.48
11	A'	1450	1383	4.14
12	A'	1380	1316	1.39
13	A'	1261	1203	0.08
14	A'	1236	1179	0.17
15	A'	1108	1057	11.67
16	A'	1072	1023	2.94
17	A'	1037	989	0.15
18	A'	1035	988	0.13
19	A'	1003	956	2.22
20	A'	950	906	1.76
21	A'	801	764	15.81
22	A'	785	748	19.74
23	A'	731	697	39.59
24	A'	575	549	7.94
25	A'	508	485	4.75
26	A'	314	300	0.27
27	A'	137	130	0.77
28	A"	3228	3078	43.03
29	A"	3202	3054	6.88
30	A"	3154	3008	32.56
31	A"	3105	2962	9.42
32	A"	1664	1587	0.85
33	A"	1538	1466	11.02
34	A"	1517	1446	6.73
35	A"	1398	1333	0.69
36	A"	1392	1328	0.04
37	A"	1298	1238	0.15
38	A"	1219	1163	0.07
39	A"	1149	1096	2.93
40	A"	1082	1032	3.12
41	A"	1005	958	0.01
42	A"	882	842	0.01
43	A"	813	775	1.26
44	A"	644	614	0.06
45	A"	420	401	0.00
46	A"	356	339	0.05
47	A"	220	210	0.01
48	A"	14	13	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34970.1 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 33351.0 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 B1B95/6-31G

A	B	C
0.15123	0.04881	0.04049

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.236	0.494	0.000
C2	-0.237	-0.223	1.202
C3	-0.237	-1.617	1.205
C4	-0.237	-2.319	0.000
C5	-0.237	-1.617	-1.205
C6	-0.237	-0.223	-1.202
C7	-0.189	2.003	0.000
C8	1.247	2.546	0.000
H9	-0.243	0.319	2.143
H10	-0.242	-2.155	2.147
H11	-0.240	-3.403	0.000
H12	-0.242	-2.155	-2.147
H13	-0.243	0.319	-2.143
H14	-0.721	2.386	-0.879
H15	-0.721	2.386	0.879
H16	1.793	2.200	0.883
H17	1.793	2.200	-0.883
H18	1.255	3.640	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		1.4000	2.4311	2.8135	2.4311	1.4000	1.5098	2.5315	2.1505	3.4096	3.8975	3.4096	2.1505	2.1416	2.1416	2.7937	2.7937	3.4810
C2	1.4000		1.3942	2.4167	2.7820	2.4048	2.5306	3.3637	1.0858	2.1502	3.4000	3.8663	3.3893	3.3723	2.6733	3.1768	3.7867	4.3119
C3	2.4311	1.3942		1.3947	2.4101	2.7820	3.8160	4.5809	2.1513	1.0843	2.1545	3.3946	3.8677	4.5391	4.0457	4.3351	4.8010	5.5958
C4	2.8135	2.4167	1.3947		1.3947	2.4167	4.3228	5.0861	3.3990	2.1530	1.0839	2.1530	3.3990	4.8114	4.8114	5.0317	5.0317	6.1427
C5	2.4311	2.7820	2.4101	1.3947		1.3942	3.8160	4.5809	3.8677	3.3946	2.1545	1.0843	2.1513	4.0457	4.5391	4.8010	4.3351	5.5958
C6	1.4000	2.4048	2.7820	2.4167	1.3942		2.5306	3.3637	3.3893	3.8663	3.4000	2.1502	1.0858	2.6733	3.3723	3.7867	3.1768	4.3119
C7	1.5098	2.5306	3.8160	4.3228	3.8160	2.5306		1.5355	2.7266	4.6797	5.4067	4.6797	2.7266	1.0959	1.0959	2.1786	2.1786	2.1825
C8	2.5315	3.3637	4.5809	5.0861	4.5809	3.3637	1.5355		3.4311	5.3775	6.1317	5.3775	3.4311	2.1609	2.1609	1.0939	1.0939	1.0941
H9	2.1505	1.0858	2.1513	3.3990	3.8677	3.3893	2.7266	3.4311		2.4734	4.2950	4.9520	4.2867	3.6927	2.4703	3.0445	4.1036	4.2267
H10	3.4096	2.1502	1.0843	2.1530	3.3946	3.8663	4.6797	5.3775	2.4734		2.4834	4.2935	4.9520	5.4775	4.7390	4.9696	5.6815	6.3579
H11	3.8975	3.4000	2.1545	1.0839	2.1545	3.4000	5.4067	6.1317	4.2950	2.4834		2.4834	4.2950	5.8756	5.8756	6.0251	6.0251	7.1996
H12	3.4096	3.8663	3.3946	2.1530	1.0843	2.1502	4.6797	5.3775	4.9520	4.2935	2.4834		2.4734	4.7390	5.4775	5.6815	4.9696	6.3579
H13	2.1505	3.3893	3.8677	3.3990	2.1513	1.0858	2.7266	3.4311	4.2867	4.9520	4.2950	2.4734		2.4703	3.6927	4.1036	3.0445	4.2267
H14	2.1416	3.3723	4.5391	4.8114	4.0457	2.6733	1.0959	2.1609	3.6927	5.4775	5.8756	4.7390	2.4703		1.7574	3.0747	2.5200	2.4990
H15	2.1416	2.6733	4.0457	4.8114	4.5391	3.3723	1.0959	2.1609	2.4703	4.7390	5.8756	5.4775	3.6927	1.7574		2.5200	3.0747	2.4990
H16	2.7937	3.1768	4.3351	5.0317	4.8010	3.7867	2.1786	1.0939	3.0445	4.9696	6.0251	5.6815	4.1036	3.0747	2.5200		1.7661	1.7726
H17	2.7937	3.7867	4.8010	5.0317	4.3351	3.1768	2.1786	1.0939	4.1036	5.6815	6.0251	4.9696	3.0445	2.5200	3.0747	1.7661		1.7726
H18	3.4810	4.3119	5.5958	6.1427	5.5958	4.3119	2.1825	1.0941	4.2267	6.3579	7.1996	6.3579	4.2267	2.4990	2.4990	1.7726	1.7726

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.924	C1	C2	H9	119.255
C1	C6	C5	120.924	C1	C6	H13	119.255
C1	C7	C8	112.463	C1	C7	H14	109.529
C1	C7	H15	109.529	C2	C1	C6	118.369
C2	C1	C7	120.801	C2	C3	C4	120.119
C2	C3	H10	119.825	C3	C2	H9	119.820
C3	C4	C5	119.545	C3	C4	H11	120.227
C4	C3	H10	120.056	C4	C5	C6	120.119
C4	C5	H12	120.056	C5	C4	H11	120.227
C5	C6	H13	119.820	C6	C1	C7	120.801
C6	C5	H12	119.825	C7	C8	H16	110.776
C7	C8	H17	110.776	C7	C8	H18	111.083
C8	C7	H14	109.272	C8	C7	H15	109.272
H14	C7	H15	106.604	H16	C8	H17	107.651
H16	C8	H18	108.216	H17	C8	H18	108.216

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.070
2	C	-0.166
3	C	-0.154
4	C	-0.151
5	C	-0.154
6	C	-0.166
7	C	-0.361
8	C	-0.445
9	H	0.146
10	H	0.150
11	H	0.150
12	H	0.150
13	H	0.146
14	H	0.158
15	H	0.158
16	H	0.158
17	H	0.158
18	H	0.152

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

	x	y	z	Total
	0.076	0.323	0.000	0.332
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.923	0.025	0.000
y	0.025	-44.241	0.000
z	0.000	0.000	-44.417

Traceless
	x	y	z
x	-7.594	0.025	0.000
y	0.025	3.929	0.000
z	0.000	0.000	3.665

Polar
3z²-r²	7.329
x²-y²	-7.682
xy	0.025
xz	0.000
yz	0.000

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

	x	y	z
x	5.963	0.629	0.000
y	0.629	15.233	0.000
z	0.000	0.000	12.627

<r²> (average value of r²) Å²

<r²>	290.515
(<r²>)^1/2	17.044

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)