CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-382.684596
Energy at 298.15K	-382.693202
HF Energy	-382.684596
Nuclear repulsion energy	401.720995

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3089	9.17
2	A'	3247	3083	6.02
3	A'	3238	3075	9.76
4	A'	3229	3066	4.44
5	A'	3219	3057	0.03
6	A'	3196	3035	7.95
7	A'	3079	2924	1.18
8	A'	1749	1661	93.48
9	A'	1656	1572	15.76
10	A'	1636	1554	9.04
11	A'	1552	1474	0.34
12	A'	1525	1448	14.62
13	A'	1513	1437	19.44
14	A'	1433	1361	51.77
15	A'	1388	1318	4.89
16	A'	1358	1290	2.02
17	A'	1295	1229	188.33
18	A'	1244	1181	22.41
19	A'	1233	1171	9.01
20	A'	1132	1075	9.27
21	A'	1123	1067	1.62
22	A'	1068	1014	7.90
23	A'	1047	994	0.01
24	A'	977	928	29.20
25	A'	758	720	0.07
26	A'	659	625	0.68
27	A'	596	566	21.96
28	A'	479	455	0.69
29	A'	375	356	1.43
30	A'	225	214	5.45
31	A"	3147	2988	3.88
32	A"	1548	1470	16.28
33	A"	1100	1045	3.13
34	A"	1060	1007	0.91
35	A"	1036	984	0.72
36	A"	981	931	4.02
37	A"	890	846	0.33
38	A"	816	775	26.61
39	A"	739	702	70.29
40	A"	639	607	12.84
41	A"	443	421	1.34
42	A"	429	408	0.02
43	A"	203	193	1.03
44	A"	160	152	0.03
45	A"	83	79	3.12

Unscaled Zero Point Vibrational Energy (zpe) 30877.8 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 29321.5 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 mPW1PW91/3-21G*

A	B	C
0.12216	0.04102	0.03089

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	2.283	0.000
C2	0.118	1.699	0.000
C3	0.000	0.213	0.000
O4	-0.892	2.413	0.000
C5	1.100	-0.648	0.000
C6	-1.293	-0.321	0.000
C7	0.906	-2.027	0.000
C8	-1.488	-1.695	0.000
C9	-0.385	-2.551	0.000
H10	1.438	3.370	0.000
H11	2.067	1.956	0.888
H12	2.067	1.956	-0.888
H13	2.108	-0.251	0.000
H14	-2.122	0.375	0.000
H15	1.761	-2.693	0.000
H16	-2.491	-2.102	0.000
H17	-0.532	-3.625	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5138	2.5648	2.4099	2.9600	3.8287	4.3525	4.9834	5.1940	1.0905	1.0955	1.0955	2.6016	4.1064	4.9816	5.9391	6.2520
C2	1.5138		1.4912	1.2360	2.5450	2.4638	3.8091	3.7547	4.2804	2.1300	2.1577	2.1577	2.7861	2.6017	4.6895	4.6106	5.3637
C3	2.5648	1.4912		2.3738	1.3971	1.3984	2.4163	2.4192	2.7909	3.4698	2.8464	2.8464	2.1580	2.1283	3.3975	3.4008	3.8743
O4	2.4099	1.2360	2.3738		3.6521	2.7627	4.7901	4.1505	4.9898	2.5193	3.1230	3.1230	4.0112	2.3798	5.7535	4.7897	6.0482
C5	2.9600	2.5450	1.3971	3.6521		2.4152	1.3925	2.7917	2.4144	4.0329	2.9166	2.9166	1.0830	3.3811	2.1487	3.8748	3.3950
C6	3.8287	2.4638	1.3984	2.7627	2.4152		2.7833	1.3878	2.4079	4.5917	4.1549	4.1549	3.4010	1.0831	3.8665	2.1470	3.3903
C7	4.3525	3.8091	2.4163	4.7901	1.3925	2.7833		2.4169	1.3940	5.4238	4.2431	4.2431	2.1447	3.8657	1.0832	3.3985	2.1499
C8	4.9834	3.7547	2.4192	4.1505	2.7917	1.3878	2.4169		1.3959	5.8497	5.1728	5.1728	3.8747	2.1655	3.3983	1.0831	2.1534
C9	5.1940	4.2804	2.7909	4.9898	2.4144	2.4079	1.3940	1.3959		6.1963	5.2080	5.2080	3.3926	3.4034	2.1508	2.1534	1.0835
H10	1.0905	2.1300	3.4698	2.5193	4.0329	4.5917	5.4238	5.8497	6.1963		1.7843	1.7843	3.6823	4.6525	6.0719	6.7373	7.2676
H11	1.0955	2.1577	2.8464	3.1230	2.9166	4.1549	4.2431	5.1728	5.2080	1.7843		1.7755	2.3790	4.5649	4.7431	6.1677	6.2205
H12	1.0955	2.1577	2.8464	3.1230	2.9166	4.1549	4.2431	5.1728	5.2080	1.7843	1.7755		2.3790	4.5649	4.7431	6.1677	6.2205
H13	2.6016	2.7861	2.1580	4.0112	1.0830	3.4010	2.1447	3.8747	3.3926	3.6823	2.3790	2.3790		4.2759	2.4669	4.9578	4.2844
H14	4.1064	2.6017	2.1283	2.3798	3.3811	1.0831	3.8657	2.1655	3.4034	4.6525	4.5649	4.5649	4.2759		4.9489	2.5050	4.3047
H15	4.9816	4.6895	3.3975	5.7535	2.1487	3.8665	1.0832	3.3983	2.1508	6.0719	4.7431	4.7431	2.4669	4.9489		4.2930	2.4753
H16	5.9391	4.6106	3.4008	4.7897	3.8748	2.1470	3.3985	1.0831	2.1534	6.7373	6.1677	6.1677	4.9578	2.5050	4.2930		2.4812
H17	6.2520	5.3637	3.8743	6.0482	3.3950	3.3903	2.1499	2.1534	1.0835	7.2676	6.2205	6.2205	4.2844	4.3047	2.4753	2.4812

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.185	C1	C2	O4	122.094
C2	C1	H10	108.650	C2	C1	H11	110.538
C2	C1	H12	110.538	C2	C3	C5	123.518
C2	C3	C6	116.957	C3	C2	O4	120.721
C3	C5	C7	120.031	C3	C5	H13	120.414
C3	C6	C8	120.514	C3	C6	H14	117.549
C5	C3	C6	119.525	C5	C7	C9	120.100
C5	C7	H15	119.910	C6	C8	C9	119.766
C6	C8	H16	120.164	C7	C5	H13	119.555
C7	C9	C8	120.064	C7	C9	H17	119.886
C8	C6	H14	121.937	C8	C9	H17	120.050
C9	C7	H15	119.990	C9	C8	H16	120.070
H10	C1	H11	109.419	H10	C1	H12	109.419
H11	C1	H12	108.260

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.710
2	C	0.441
3	C	-0.115
4	O	-0.467
5	C	-0.225
6	C	-0.180
7	C	-0.217
8	C	-0.223
9	C	-0.212
10	H	0.256
11	H	0.244
12	H	0.244
13	H	0.225
14	H	0.254
15	H	0.228
16	H	0.230
17	H	0.230

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

	x	y	z	Total
	2.014	-2.140	0.000	2.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.018	5.709	0.000
y	5.709	-51.643	0.000
z	0.000	0.000	-55.934

Traceless
	x	y	z
x	6.770	5.709	0.000
y	5.709	-0.167	0.000
z	0.000	0.000	-6.603

Polar
3z²-r²	-13.206
x²-y²	4.625
xy	5.709
xz	0.000
yz	0.000

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

	x	y	z
x	12.741	0.370	0.000
y	0.370	15.662	0.000
z	0.000	0.000	4.240

<r²> (average value of r²) Å²

<r²>	343.056
(<r²>)^1/2	18.522

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)