CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-310.696297
Energy at 298.15K	-310.706807
Nuclear repulsion energy	339.066618

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3097	20.65
2	A'	3208	3072	9.38
3	A'	3192	3057	10.48
4	A'	3138	3006	46.95
5	A'	3052	2923	31.97
6	A'	3050	2921	38.01
7	A'	1677	1606	5.14
8	A'	1558	1492	15.76
9	A'	1549	1484	5.92
10	A'	1533	1468	1.47
11	A'	1451	1390	4.16
12	A'	1379	1321	1.43
13	A'	1258	1205	0.11
14	A'	1237	1185	0.15
15	A'	1108	1061	11.84
16	A'	1072	1027	3.45
17	A'	1039	995	0.03
18	A'	1032	988	0.15
19	A'	998	956	1.97
20	A'	948	908	1.97
21	A'	802	768	14.83
22	A'	784	751	21.68
23	A'	731	700	42.36
24	A'	579	554	7.93
25	A'	511	489	5.14
26	A'	317	304	0.25
27	A'	137	131	0.80
28	A"	3218	3082	46.31
29	A"	3193	3058	5.98
30	A"	3144	3011	33.20
31	A"	3094	2963	9.62
32	A"	1655	1585	0.92
33	A"	1538	1473	10.94
34	A"	1514	1450	6.82
35	A"	1397	1338	0.66
36	A"	1392	1333	0.01
37	A"	1299	1244	0.18
38	A"	1221	1169	0.08
39	A"	1150	1101	2.86
40	A"	1080	1035	3.21
41	A"	1001	959	0.01
42	A"	880	843	0.01
43	A"	815	780	1.46
44	A"	652	624	0.07
45	A"	422	404	0.00
46	A"	357	342	0.08
47	A"	218	209	0.02
48	A"	38	36	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34925.2 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33447.8 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 B3PW91/6-31G

A	B	C
0.15072	0.04850	0.04023

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.235	0.494	0.000
C2	-0.237	-0.225	1.205
C3	-0.237	-1.623	1.208
C4	-0.236	-2.326	0.000
C5	-0.237	-1.623	-1.208
C6	-0.237	-0.225	-1.205
C7	-0.191	2.007	0.000
C8	1.246	2.559	0.000
H9	-0.242	0.316	2.148
H10	-0.242	-2.161	2.151
H11	-0.239	-3.412	0.000
H12	-0.242	-2.161	-2.151
H13	-0.242	0.316	-2.148
H14	-0.725	2.390	-0.880
H15	-0.725	2.390	0.880
H16	1.795	2.218	0.885
H17	1.795	2.218	-0.885
H18	1.245	3.656	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		1.4037	2.4370	2.8204	2.4370	1.4037	1.5134	2.5413	2.1556	3.4170	3.9061	3.4170	2.1556	2.1463	2.1463	2.8064	2.8064	3.4908
C2	1.4037		1.3972	2.4221	2.7883	2.4105	2.5372	3.3773	1.0873	2.1542	3.4069	3.8743	3.3969	3.3798	2.6799	3.1940	3.8035	4.3256
C3	2.4370	1.3972		1.3978	2.4155	2.7883	3.8253	4.5985	2.1546	1.0861	2.1589	3.4016	3.8756	4.5489	4.0549	4.3569	4.8225	5.6137
C4	2.8204	2.4221	1.3978		1.3978	2.4221	4.3334	5.1055	3.4053	2.1573	1.0857	2.1573	3.4053	4.8221	4.8221	5.0555	5.0555	6.1625
C5	2.4370	2.7883	2.4155	1.3978		1.3972	3.8253	4.5985	3.8756	3.4016	2.1589	1.0861	2.1546	4.0549	4.5489	4.8225	4.3569	5.6137
C6	1.4037	2.4105	2.7883	2.4221	1.3972		2.5372	3.3773	3.3969	3.8743	3.4069	2.1542	1.0873	2.6799	3.3798	3.8035	3.1940	4.3256
C7	1.5134	2.5372	3.8253	4.3334	3.8253	2.5372		1.5394	2.7343	4.6904	5.4190	4.6904	2.7343	1.0979	1.0979	2.1844	2.1844	2.1864
C8	2.5413	3.3773	4.5985	5.1055	4.5985	3.3773	1.5394		3.4443	5.3964	6.1531	5.3964	3.4443	2.1648	2.1648	1.0958	1.0958	1.0962
H9	2.1556	1.0873	2.1546	3.4053	3.8756	3.3969	2.7343	3.4443		2.4769	4.3026	4.9616	4.2964	3.7015	2.4782	3.0604	4.1191	4.2403
H10	3.4170	2.1542	1.0861	2.1573	3.4016	3.8743	4.6904	5.3964	2.4769		2.4883	4.3019	4.9616	5.4887	4.7493	4.9927	5.7042	6.3772
H11	3.9061	3.4069	2.1589	1.0857	2.1589	3.4069	5.4190	6.1531	4.3026	2.4883		2.4883	4.3026	5.8879	5.8879	6.0510	6.0510	7.2216
H12	3.4170	3.8743	3.4016	2.1573	1.0861	2.1542	4.6904	5.3964	4.9616	4.3019	2.4883		2.4769	4.7493	5.4887	5.7042	4.9927	6.3772
H13	2.1556	3.3969	3.8756	3.4053	2.1546	1.0873	2.7343	3.4443	4.2964	4.9616	4.3026	2.4769		2.4782	3.7015	4.1191	3.0604	4.2403
H14	2.1463	3.3798	4.5489	4.8221	4.0549	2.6799	1.0979	2.1648	3.7015	5.4887	5.8879	4.7493	2.4782		1.7595	3.0810	2.5259	2.5014
H15	2.1463	2.6799	4.0549	4.8221	4.5489	3.3798	1.0979	2.1648	2.4782	4.7493	5.8879	5.4887	3.7015	1.7595		2.5259	3.0810	2.5014
H16	2.8064	3.1940	4.3569	5.0555	4.8225	3.8035	2.1844	1.0958	3.0604	4.9927	6.0510	5.7042	4.1191	3.0810	2.5259		1.7691	1.7754
H17	2.8064	3.8035	4.8225	5.0555	4.3569	3.1940	2.1844	1.0958	4.1191	5.7042	6.0510	4.9927	3.0604	2.5259	3.0810	1.7691		1.7754
H18	3.4908	4.3256	5.6137	6.1625	5.6137	4.3256	2.1864	1.0962	4.2403	6.3772	7.2216	6.3772	4.2403	2.5014	2.5014	1.7754	1.7754

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.937	C1	C2	H9	119.306
C1	C6	C5	120.937	C1	C6	H13	119.306
C1	C7	C8	112.705	C1	C7	H14	109.528
C1	C7	H15	109.528	C2	C1	C6	118.330
C2	C1	C7	120.823	C2	C3	C4	120.128
C2	C3	H10	119.821	C3	C2	H9	119.756
C3	C4	C5	119.540	C3	C4	H11	120.230
C4	C3	H10	120.051	C4	C5	C6	120.128
C4	C5	H12	120.051	C5	C4	H11	120.230
C5	C6	H13	119.756	C6	C1	C7	120.823
C6	C5	H12	119.821	C7	C8	H16	110.857
C7	C8	H17	110.857	C7	C8	H18	110.993
C8	C7	H14	109.193	C8	C7	H15	109.193
H14	C7	H15	106.502	H16	C8	H17	107.649
H16	C8	H18	108.179	H17	C8	H18	108.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.090
2	C	-0.180
3	C	-0.161
4	C	-0.160
5	C	-0.161
6	C	-0.180
7	C	-0.378
8	C	-0.466
9	H	0.154
10	H	0.158
11	H	0.158
12	H	0.158
13	H	0.154
14	H	0.164
15	H	0.164
16	H	0.165
17	H	0.165
18	H	0.158

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

	x	y	z	Total
	0.074	0.331	0.000	0.340
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.998	0.017	0.000
y	0.017	-44.151	0.000
z	0.000	0.000	-44.311

Traceless
	x	y	z
x	-7.768	0.017	0.000
y	0.017	4.004	0.000
z	0.000	0.000	3.764

Polar
3z²-r²	7.528
x²-y²	-7.848
xy	0.017
xz	0.000
yz	0.000

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

	x	y	z
x	5.987	0.628	0.000
y	0.628	15.334	0.000
z	0.000	0.000	12.696

<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: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)