CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-384.760539
Energy at 298.15K	-384.768644
HF Energy	-384.760539
Nuclear repulsion energy	398.334657

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3111	7.44
2	A'	3121	3104	14.96
3	A'	3112	3095	24.16
4	A'	3101	3084	10.39
5	A'	3091	3074	0.10
6	A'	3076	3059	13.90
7	A'	2963	2947	3.41
8	A'	1687	1678	137.85
9	A'	1573	1564	19.05
10	A'	1556	1547	6.93
11	A'	1472	1464	0.41
12	A'	1432	1424	11.90
13	A'	1431	1424	11.99
14	A'	1338	1330	29.85
15	A'	1322	1315	1.82
16	A'	1300	1293	4.62
17	A'	1231	1224	178.35
18	A'	1172	1165	19.76
19	A'	1157	1150	1.27
20	A'	1075	1069	4.72
21	A'	1056	1050	0.99
22	A'	1014	1009	3.22
23	A'	985	980	0.85
24	A'	920	915	41.23
25	A'	714	710	0.37
26	A'	611	608	0.94
27	A'	572	569	21.53
28	A'	450	448	0.47
29	A'	354	352	0.89
30	A'	211	210	4.42
31	A"	3020	3003	9.38
32	A"	1442	1434	6.40
33	A"	1015	1010	0.55
34	A"	966	961	0.67
35	A"	935	930	0.44
36	A"	909	904	1.14
37	A"	845	840	0.10
38	A"	763	759	22.74
39	A"	691	687	21.47
40	A"	588	585	5.84
41	A"	419	417	0.01
42	A"	400	398	0.00
43	A"	166	165	0.18
44	A"	149	149	0.06
45	A"	64	64	2.63

Unscaled Zero Point Vibrational Energy (zpe) 29299.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 29138.8 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 BLYP/6-31G(2df,p)

A	B	C
0.12142	0.03994	0.03023

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.647	2.245	0.000
C2	0.212	1.707	0.000
C3	0.000	0.214	0.000
O4	-0.743	2.478	0.000
C5	1.061	-0.715	0.000
C6	-1.328	-0.266	0.000
C7	0.800	-2.092	0.000
C8	-1.589	-1.639	0.000
C9	-0.524	-2.557	0.000
H10	1.613	3.341	0.000
H11	2.201	1.896	0.887
H12	2.201	1.896	-0.887
H13	2.096	-0.368	0.000
H14	-2.135	0.467	0.000
H15	1.629	-2.802	0.000
H16	-2.620	-1.999	0.000
H17	-0.726	-3.630	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5325	2.6147	2.4018	3.0174	3.8934	4.4191	5.0553	5.2693	1.0969	1.1024	1.1024	2.6514	4.1793	5.0472	6.0178	6.3356
C2	1.5325		1.5075	1.2279	2.5665	2.5032	3.8442	3.7998	4.3263	2.1522	2.1859	2.1859	2.8023	2.6547	4.7265	4.6638	5.4182
C3	2.6147	1.5075		2.3826	1.4109	1.4123	2.4414	2.4411	2.8198	3.5182	2.9086	2.9086	2.1751	2.1500	3.4286	3.4292	3.9118
O4	2.4018	1.2279	2.3826		3.6678	2.8060	4.8238	4.2031	5.0393	2.5089	3.1298	3.1298	4.0200	2.4457	5.7889	4.8541	6.1076
C5	3.0174	2.5665	1.4109	3.6678		2.4312	1.4017	2.8065	2.4296	4.0937	2.9838	2.9838	1.0908	3.4081	2.1630	3.8984	3.4188
C6	3.8934	2.5032	1.4123	2.8060	2.4312		2.8041	1.3973	2.4273	4.6542	4.2330	4.2330	3.4251	1.0905	3.8959	2.1608	3.4167
C7	4.4191	3.8442	2.4414	4.8238	1.4017	2.8041		2.4313	1.4028	5.4939	4.3191	4.3191	2.1564	3.8943	1.0918	3.4210	2.1660
C8	5.0553	3.7998	2.4411	4.2031	2.8065	1.3973	2.4313		1.4055	5.9204	5.2580	5.2580	3.8972	2.1760	3.4218	1.0919	2.1694
C9	5.2693	4.3263	2.8198	5.0393	2.4296	2.4273	1.4028	1.4055		6.2727	5.2949	5.2949	3.4130	3.4262	2.1672	2.1688	1.0920
H10	1.0969	2.1522	3.5182	2.5089	4.0937	4.6542	5.4939	5.9204	6.2727		1.7951	1.7951	3.7409	4.7229	6.1435	6.8137	7.3525
H11	1.1024	2.1859	2.9086	3.1298	2.9838	4.2330	4.3191	5.2580	5.2949	1.7951		1.7736	2.4340	4.6511	4.8151	6.2606	6.3154
H12	1.1024	2.1859	2.9086	3.1298	2.9838	4.2330	4.3191	5.2580	5.2949	1.7951	1.7736		2.4340	4.6511	4.8151	6.2606	6.3154
H13	2.6514	2.8023	2.1751	4.0200	1.0908	3.4251	2.1564	3.8972	3.4130	3.7409	2.4340	2.4340		4.3124	2.4781	4.9891	4.3123
H14	4.1793	2.6547	2.1500	2.4457	3.4081	1.0905	3.8943	2.1760	3.4262	4.7229	4.6511	4.6511	4.3124		4.9861	2.5130	4.3323
H15	5.0472	4.7265	3.4286	5.7889	2.1630	3.8959	1.0918	3.4218	2.1672	6.1435	4.8151	4.8151	2.4781	4.9861		4.3244	2.4963
H16	6.0178	4.6638	3.4292	4.8541	3.8984	2.1608	3.4210	1.0919	2.1688	6.8137	6.2606	6.2606	4.9891	2.5130	4.3244		2.4992
H17	6.3356	5.4182	3.9118	6.1076	3.4188	3.4167	2.1660	2.1694	1.0920	7.3525	6.3154	6.3154	4.3123	4.3323	2.4963	2.4992

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.653	C1	C2	O4	120.535
C2	C1	H10	108.741	C2	C1	H11	111.066
C2	C1	H12	111.066	C2	C3	C5	123.110
C2	C3	C6	117.995	C3	C2	O4	120.811
C3	C5	C7	120.463	C3	C5	H13	120.253
C3	C6	C8	120.644	C3	C6	H14	117.838
C5	C3	C6	118.895	C5	C7	C9	120.070
C5	C7	H15	119.822	C6	C8	C9	119.996
C6	C8	H16	119.973	C7	C5	H13	119.284
C7	C9	C8	119.932	C7	C9	H17	119.989
C8	C6	H14	121.518	C8	C9	H17	120.079
C9	C7	H15	120.108	C9	C8	H16	120.030
H10	C1	H11	109.412	H10	C1	H12	109.412
H11	C1	H12	107.114

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.461
2	C	0.286
3	C	0.238
4	O	-0.269
5	C	-0.197
6	C	-0.152
7	C	-0.068
8	C	-0.074
9	C	-0.090
10	H	0.122
11	H	0.125
12	H	0.125
13	H	0.076
14	H	0.101
15	H	0.078
16	H	0.080
17	H	0.080

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

	x	y	z	Total
	1.703	-2.259	0.000	2.829
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.962	5.056	0.000
y	5.056	-53.438	0.000
z	0.000	0.000	-53.697

Traceless
	x	y	z
x	5.605	5.056	0.000
y	5.056	-2.608	0.000
z	0.000	0.000	-2.997

Polar
3z²-r²	-5.993
x²-y²	5.476
xy	5.056
xz	0.000
yz	0.000

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

	x	y	z
x	14.513	0.926	0.000
y	0.926	18.172	0.000
z	0.000	0.000	6.183

<r²> (average value of r²) Å²

<r²>	350.026
(<r²>)^1/2	18.709

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)