CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-384.813995
Energy at 298.15K	-384.822389
HF Energy	-384.813995
Nuclear repulsion energy	402.326223

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 M06-2X/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3223	9.88
2	A'	3217	3217	13.91
3	A'	3210	3210	2.75
4	A'	3201	3201	3.93
5	A'	3190	3190	1.78
6	A'	3179	3179	7.55
7	A'	3063	3063	1.28
8	A'	1840	1840	195.35
9	A'	1687	1687	14.80
10	A'	1669	1669	8.00
11	A'	1548	1548	1.13
12	A'	1501	1501	19.87
13	A'	1492	1492	10.31
14	A'	1405	1405	75.41
15	A'	1358	1358	1.25
16	A'	1341	1341	5.70
17	A'	1304	1304	163.77
18	A'	1212	1212	9.63
19	A'	1186	1186	0.55
20	A'	1122	1122	7.76
21	A'	1109	1109	1.90
22	A'	1062	1062	5.67
23	A'	1023	1023	0.82
24	A'	971	971	20.54
25	A'	750	750	1.19
26	A'	631	631	1.11
27	A'	603	603	28.00
28	A'	466	466	0.68
29	A'	370	370	0.67
30	A'	227	227	4.98
31	A"	3133	3133	5.32
32	A"	1499	1499	13.37
33	A"	1057	1057	1.01
34	A"	1027	1027	0.19
35	A"	998	998	0.00
36	A"	956	956	2.45
37	A"	871	871	0.66
38	A"	780	780	42.14
39	A"	711	711	42.79
40	A"	601	601	15.24
41	A"	430	430	0.36
42	A"	411	411	0.16
43	A"	185	185	0.36
44	A"	155	155	0.01
45	A"	60	60	3.25

Unscaled Zero Point Vibrational Energy (zpe) 30516.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 30516.1 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 M06-2X/6-311G*

A	B	C
0.12376	0.04078	0.03085

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.729	2.136	0.000
C2	0.282	1.687	0.000
C3	0.000	0.211	0.000
O4	-0.621	2.486	0.000
C5	1.017	-0.743	0.000
C6	-1.333	-0.205	0.000
C7	0.707	-2.100	0.000
C8	-1.644	-1.557	0.000
C9	-0.623	-2.507	0.000
H10	1.751	3.223	0.000
H11	2.254	1.761	0.882
H12	2.254	1.761	-0.882
H13	2.058	-0.436	0.000
H14	-2.111	0.550	0.000
H15	1.502	-2.836	0.000
H16	-2.681	-1.874	0.000
H17	-0.866	-3.564	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5157	2.5874	2.3761	2.9659	3.8544	4.3575	5.0014	5.2047	1.0874	1.0927	1.0927	2.5933	4.1546	4.9774	5.9605	6.2629
C2	1.5157		1.5021	1.2057	2.5389	2.4869	3.8102	3.7719	4.2899	2.1258	2.1619	2.1619	2.7683	2.6487	4.6847	4.6319	5.3746
C3	2.5874	1.5021		2.3581	1.3951	1.3965	2.4166	2.4141	2.7885	3.4838	2.8739	2.8739	2.1577	2.1380	3.3975	3.3963	3.8732
O4	2.3761	1.2057	2.3581		3.6212	2.7834	4.7741	4.1702	4.9927	2.4836	3.0935	3.0935	3.9646	2.4427	5.7301	4.8222	6.0550
C5	2.9659	2.5389	1.3951	3.6212		2.4115	1.3917	2.7828	2.4087	4.0337	2.9286	2.9286	1.0851	3.3853	2.1483	3.8672	3.3916
C6	3.8544	2.4869	1.3965	2.7834	2.4115		2.7841	1.3873	2.4089	4.6109	4.1843	4.1843	3.3993	1.0840	3.8683	2.1454	3.3916
C7	4.3575	3.8102	2.4166	4.7741	1.3917	2.7841		2.4122	1.3907	5.4245	4.2516	4.2516	2.1435	3.8680	1.0841	3.3947	2.1485
C8	5.0014	3.7719	2.4141	4.1702	2.7828	1.3873	2.4122		1.3941	5.8627	5.1939	5.1939	3.8679	2.1583	3.3962	1.0843	2.1526
C9	5.2047	4.2899	2.7885	4.9927	2.4087	2.4089	1.3907	1.3941		6.2023	5.2219	5.2219	3.3879	3.3998	2.1509	2.1524	1.0847
H10	1.0874	2.1258	3.4838	2.4836	4.0337	4.6109	5.4245	5.8627	6.2023		1.7805	1.7805	3.6724	4.6964	6.0645	6.7543	7.2741
H11	1.0927	2.1619	2.8739	3.0935	2.9286	4.1843	4.2516	5.1939	5.2219	1.7805		1.7638	2.3755	4.6147	4.7408	6.1920	6.2341
H12	1.0927	2.1619	2.8739	3.0935	2.9286	4.1843	4.2516	5.1939	5.2219	1.7805	1.7638		2.3755	4.6147	4.7408	6.1920	6.2341
H13	2.5933	2.7683	2.1577	3.9646	1.0851	3.3993	2.1435	3.8679	3.3879	3.6724	2.3755	2.3755		4.2843	2.4635	4.9523	4.2817
H14	4.1546	2.6487	2.1380	2.4427	3.3853	1.0840	3.8680	2.1583	3.3998	4.6964	4.6147	4.6147	4.2843		4.9521	2.4905	4.2986
H15	4.9774	4.6847	3.3975	5.7301	2.1483	3.8683	1.0841	3.3962	2.1509	6.0645	4.7408	4.7408	2.4635	4.9521		4.2921	2.4774
H16	5.9605	4.6319	3.3963	4.8222	3.8672	2.1454	3.3947	1.0843	2.1524	6.7543	6.1920	6.1920	4.9523	2.4905	4.2921		2.4797
H17	6.2629	5.3746	3.8732	6.0550	3.3916	3.3916	2.1485	2.1526	1.0847	7.2741	6.2341	6.2341	4.2817	4.2986	2.4774	2.4797

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.051	C1	C2	O4	121.226
C2	C1	H10	108.379	C2	C1	H11	110.910
C2	C1	H12	110.910	C2	C3	C5	122.365
C2	C3	C6	118.133	C3	C2	O4	120.722
C3	C5	C7	120.260	C3	C5	H13	120.395
C3	C6	C8	120.269	C3	C6	H14	118.522
C5	C3	C6	119.501	C5	C7	C9	119.923
C5	C7	H15	119.874	C6	C8	C9	120.008
C6	C8	H16	119.957	C7	C5	H13	119.345
C7	C9	C8	120.038	C7	C9	H17	119.931
C8	C6	H14	121.209	C8	C9	H17	120.030
C9	C7	H15	120.203	C9	C8	H16	120.035
H10	C1	H11	109.503	H10	C1	H12	109.503
H11	C1	H12	107.620

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.800
2	C	0.355
3	C	-0.161
4	O	-0.319
5	C	-0.201
6	C	-0.169
7	C	-0.224
8	C	-0.227
9	C	-0.201
10	H	0.262
11	H	0.255
12	H	0.255
13	H	0.239
14	H	0.254
15	H	0.226
16	H	0.229
17	H	0.228

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

	x	y	z	Total
	1.820	-2.363	0.000	2.983
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.120	5.305	0.000
y	5.305	-53.716	0.000
z	0.000	0.000	-55.969

Traceless
	x	y	z
x	7.723	5.305	0.000
y	5.305	-2.171	0.000
z	0.000	0.000	-5.551

Polar
3z²-r²	-11.102
x²-y²	6.596
xy	5.305
xz	0.000
yz	0.000

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

	x	y	z
x	13.992	0.611	0.000
y	0.611	16.653	0.000
z	0.000	0.000	6.225

<r²> (average value of r²) Å²

<r²>	343.969
(<r²>)^1/2	18.546

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: M06-2X/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: M06-2X/6-311G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)