CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-384.812443
Energy at 298.15K	-384.820883
HF Energy	-384.812443
Nuclear repulsion energy	403.294928

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3102	6.90
2	A'	3225	3096	10.64
3	A'	3215	3087	18.37
4	A'	3206	3078	7.23
5	A'	3195	3068	0.13
6	A'	3185	3058	10.86
7	A'	3064	2941	2.13
8	A'	1806	1734	185.34
9	A'	1673	1606	16.05
10	A'	1655	1589	11.49
11	A'	1538	1477	2.10
12	A'	1489	1430	18.28
13	A'	1470	1412	9.63
14	A'	1384	1329	79.91
15	A'	1379	1324	4.18
16	A'	1352	1298	1.35
17	A'	1297	1245	171.14
18	A'	1215	1166	6.01
19	A'	1182	1135	1.36
20	A'	1122	1077	10.51
21	A'	1097	1053	0.56
22	A'	1056	1014	5.75
23	A'	1019	978	0.87
24	A'	965	926	24.90
25	A'	745	715	1.22
26	A'	623	598	1.08
27	A'	596	572	27.11
28	A'	466	447	0.53
29	A'	369	355	0.73
30	A'	228	219	5.62
31	A"	3134	3009	7.69
32	A"	1480	1421	12.11
33	A"	1047	1006	0.75
34	A"	1023	982	0.35
35	A"	1005	965	0.26
36	A"	954	916	2.48
37	A"	872	837	0.18
38	A"	781	750	35.72
39	A"	712	683	40.16
40	A"	603	579	11.42
41	A"	428	411	0.36
42	A"	412	396	0.01
43	A"	203	195	0.31
44	A"	154	148	0.01
45	A"	64	61	3.37

Unscaled Zero Point Vibrational Energy (zpe) 30457.9 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 29242.6 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 B1B95/6-311G**

A	B	C
0.12438	0.04100	0.03101

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.675	2.169	0.000
C2	0.245	1.685	0.000
C3	0.000	0.210	0.000
O4	-0.678	2.463	0.000
C5	1.033	-0.723	0.000
C6	-1.321	-0.231	0.000
C7	0.749	-2.081	0.000
C8	-1.604	-1.584	0.000
C9	-0.569	-2.512	0.000
H10	1.668	3.255	0.000
H11	2.207	1.806	0.881
H12	2.207	1.806	-0.881
H13	2.064	-0.393	0.000
H14	-2.109	0.509	0.000
H15	1.557	-2.801	0.000
H16	-2.633	-1.921	0.000
H17	-0.791	-3.571	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5098	2.5776	2.3711	2.9623	3.8388	4.3496	4.9846	5.1912	1.0860	1.0912	1.0912	2.5917	4.1328	4.9712	5.9406	6.2478
C2	1.5098		1.4952	1.2066	2.5334	2.4745	3.7994	3.7565	4.2752	2.1188	2.1542	2.1542	2.7620	2.6319	4.6736	4.6140	5.3576
C3	2.5776	1.4952		2.3520	1.3919	1.3924	2.4102	2.4073	2.7808	3.4719	2.8625	2.8625	2.1507	2.1305	3.3896	3.3875	3.8634
O4	2.3711	1.2066	2.3520		3.6155	2.7693	4.7620	4.1518	4.9755	2.4759	3.0872	3.0872	3.9589	2.4220	5.7179	4.8000	6.0350
C5	2.9623	2.5334	1.3919	3.6155		2.4045	1.3874	2.7748	2.4016	4.0282	2.9236	2.9236	1.0826	3.3753	2.1430	3.8569	3.3825
C6	3.8388	2.4745	1.3924	2.7693	2.4045		2.7757	1.3829	2.4014	4.5919	4.1679	4.1679	3.3888	1.0817	3.8579	2.1398	3.3822
C7	4.3496	3.7994	2.4102	4.7620	1.3874	2.7757		2.4053	1.3868	5.4144	4.2434	4.2434	2.1395	3.8572	1.0821	3.3857	2.1431
C8	4.9846	3.7565	2.4073	4.1518	2.7748	1.3829	2.4053		1.3900	5.8422	5.1769	5.1769	3.8573	2.1536	3.3873	1.0822	2.1472
C9	5.1912	4.2752	2.7808	4.9755	2.4016	2.4014	1.3868	1.3900		6.1856	5.2082	5.2082	3.3798	3.3910	2.1456	2.1468	1.0826
H10	1.0860	2.1188	3.4719	2.4759	4.0282	4.5919	5.4144	5.8422	6.1856		1.7797	1.7797	3.6698	4.6701	6.0568	6.7299	7.2558
H11	1.0912	2.1542	2.8625	3.0872	2.9236	4.1679	4.2434	5.1769	5.2082	1.7797		1.7611	2.3730	4.5927	4.7346	6.1721	6.2192
H12	1.0912	2.1542	2.8625	3.0872	2.9236	4.1679	4.2434	5.1769	5.2082	1.7797	1.7611		2.3730	4.5927	4.7346	6.1721	6.2192
H13	2.5917	2.7620	2.1507	3.9589	1.0826	3.3888	2.1395	3.8573	3.3798	3.6698	2.3730	2.3730		4.2702	2.4603	4.9395	4.2722
H14	4.1328	2.6319	2.1305	2.4220	3.3753	1.0817	3.8572	2.1536	3.3910	4.6701	4.5927	4.5927	4.2702		4.9393	2.4860	4.2884
H15	4.9712	4.6736	3.3896	5.7179	2.1430	3.8579	1.0821	3.3873	2.1456	6.0568	4.7346	4.7346	2.4603	4.9393		4.2812	2.4709
H16	5.9406	4.6140	3.3875	4.8000	3.8569	2.1398	3.3857	1.0822	2.1468	6.7299	6.1721	6.1721	4.9395	2.4860	4.2812		2.4734
H17	6.2478	5.3576	3.8634	6.0350	3.3825	3.3822	2.1431	2.1472	1.0826	7.2558	6.2192	6.2192	4.2722	4.2884	2.4709	2.4734

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.136	C1	C2	O4	121.187
C2	C1	H10	108.315	C2	C1	H11	110.807
C2	C1	H12	110.807	C2	C3	C5	122.646
C2	C3	C6	117.912	C3	C2	O4	120.677
C3	C5	C7	120.270	C3	C5	H13	120.200
C3	C6	C8	120.321	C3	C6	H14	118.346
C5	C3	C6	119.442	C5	C7	C9	119.923
C5	C7	H15	119.891	C6	C8	C9	120.003
C6	C8	H16	119.972	C7	C5	H13	119.530
C7	C9	C8	120.041	C7	C9	H17	119.922
C8	C6	H14	121.333	C8	C9	H17	120.036
C9	C7	H15	120.186	C9	C8	H16	120.025
H10	C1	H11	109.654	H10	C1	H12	109.654
H11	C1	H12	107.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.380
2	C	0.247
3	C	-0.200
4	O	-0.303
5	C	-0.062
6	C	-0.029
7	C	-0.114
8	C	-0.112
9	C	-0.084
10	H	0.153
11	H	0.149
12	H	0.149
13	H	0.115
14	H	0.131
15	H	0.111
16	H	0.115
17	H	0.114

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

	x	y	z	Total
	1.864	-2.332	0.000	2.986
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.114	5.424	0.000
y	5.424	-53.195	0.000
z	0.000	0.000	-55.021

Traceless
	x	y	z
x	6.994	5.424	0.000
y	5.424	-2.128	0.000
z	0.000	0.000	-4.867

Polar
3z²-r²	-9.733
x²-y²	6.081
xy	5.424
xz	0.000
yz	0.000

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

	x	y	z
x	14.219	0.719	0.000
y	0.719	17.191	0.000
z	0.000	0.000	6.363

<r²> (average value of r²) Å²

<r²>	342.060
(<r²>)^1/2	18.495

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B1B95/6-311G**

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 CH3COC6H5 (acetophenone)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)