CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-384.839194
Energy at 298.15K	-384.847544
HF Energy	-384.839194
Nuclear repulsion energy	397.423444

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3112	14.17
2	A'	3229	3104	19.24
3	A'	3218	3093	24.15
4	A'	3205	3081	8.45
5	A'	3194	3070	0.04
6	A'	3182	3058	18.10
7	A'	3048	2930	4.16
8	A'	1663	1598	79.68
9	A'	1647	1583	47.96
10	A'	1620	1557	53.07
11	A'	1523	1464	0.54
12	A'	1495	1437	24.68
13	A'	1477	1420	23.17
14	A'	1421	1366	49.52
15	A'	1384	1330	3.22
16	A'	1361	1309	5.13
17	A'	1304	1253	195.97
18	A'	1222	1174	11.14
19	A'	1207	1160	0.69
20	A'	1114	1070	9.53
21	A'	1107	1064	0.72
22	A'	1046	1005	5.96
23	A'	1016	977	0.58
24	A'	974	937	24.25
25	A'	742	714	0.20
26	A'	635	610	0.71
27	A'	589	566	25.00
28	A'	469	451	1.54
29	A'	365	351	0.71
30	A'	218	209	5.49
31	A"	3127	3005	16.41
32	A"	1510	1451	20.09
33	A"	1069	1027	0.68
34	A"	1052	1011	0.96
35	A"	1035	995	0.47
36	A"	981	943	4.79
37	A"	894	860	0.27
38	A"	803	772	60.14
39	A"	722	694	52.65
40	A"	614	590	13.14
41	A"	436	419	0.53
42	A"	419	403	0.05
43	A"	160	154	0.01
44	A"	153	147	0.25
45	A"	64	62	5.01

Unscaled Zero Point Vibrational Energy (zpe) 30474.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 29292.2 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 B3LYP/LANL2DZ

A	B	C
0.12053	0.03987	0.03013

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.674	2.218	0.000
C2	0.242	1.699	0.000
C3	0.000	0.216	0.000
O4	-0.722	2.502	0.000
C5	1.057	-0.723	0.000
C6	-1.337	-0.249	0.000
C7	0.782	-2.102	0.000
C8	-1.611	-1.625	0.000
C9	-0.551	-2.556	0.000
H10	1.654	3.310	0.000
H11	2.219	1.868	0.886
H12	2.219	1.868	-0.886
H13	2.091	-0.388	0.000
H14	-2.137	0.486	0.000
H15	1.600	-2.819	0.000
H16	-2.641	-1.975	0.000
H17	-0.762	-3.623	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5230	2.6095	2.4130	3.0052	3.8927	4.4113	5.0559	5.2668	1.0925	1.0980	1.0980	2.6393	4.1859	5.0375	6.0161	6.3284
C2	1.5230		1.5022	1.2553	2.5554	2.5077	3.8391	3.8057	4.3278	2.1430	2.1733	2.1733	2.7879	2.6703	4.7171	4.6695	5.4152
C3	2.6095	1.5022		2.3974	1.4143	1.4158	2.4468	2.4468	2.8262	3.5088	2.9051	2.9051	2.1764	2.1538	3.4308	3.4312	3.9137
O4	2.4130	1.2553	2.3974		3.6837	2.8192	4.8439	4.2219	5.0607	2.5106	3.1371	3.1371	4.0332	2.4630	5.8056	4.8704	6.1248
C5	3.0052	2.5554	1.4143	3.6837		2.4408	1.4062	2.8168	2.4383	4.0776	2.9749	2.9749	1.0865	3.4153	2.1648	3.9040	3.4231
C6	3.8927	2.5077	1.4158	2.8192	2.4408		2.8150	1.4029	2.4367	4.6498	4.2328	4.2328	3.4307	1.0863	3.9022	2.1625	3.4218
C7	4.4113	3.8391	2.4468	4.8439	1.4062	2.8150		2.4404	1.4083	5.4825	4.3143	4.3143	2.1566	3.9011	1.0872	3.4252	2.1673
C8	5.0559	3.8057	2.4468	4.2219	2.8168	1.4029	2.4404		1.4106	5.9182	5.2594	5.2594	3.9033	2.1754	3.4256	1.0872	2.1702
C9	5.2668	4.3278	2.8262	5.0607	2.4383	2.4367	1.4083	1.4106		6.2671	5.2944	5.2944	3.4174	3.4301	2.1669	2.1689	1.0875
H10	1.0925	2.1430	3.5088	2.5106	4.0776	4.6498	5.4825	5.9182	6.2671		1.7847	1.7847	3.7242	4.7279	6.1296	6.8103	7.3422
H11	1.0980	2.1733	2.9051	3.1371	2.9749	4.2328	4.3143	5.2594	5.2944	1.7847		1.7724	2.4273	4.6554	4.8100	6.2587	6.3105
H12	1.0980	2.1733	2.9051	3.1371	2.9749	4.2328	4.3143	5.2594	5.2944	1.7847	1.7724		2.4273	4.6554	4.8100	6.2587	6.3105
H13	2.6393	2.7879	2.1764	4.0332	1.0865	3.4307	2.1566	3.9033	3.4174	3.7242	2.4273	2.4273		4.3170	2.4799	4.9904	4.3131
H14	4.1859	2.6703	2.1538	2.4630	3.4153	1.0863	3.9011	2.1754	3.4301	4.7279	4.6554	4.6554	4.3170		4.9883	2.5115	4.3321
H15	5.0375	4.7171	3.4308	5.8056	2.1648	3.9022	1.0872	3.4256	2.1669	6.1296	4.8100	4.8100	2.4799	4.9883		4.3236	2.4951
H16	6.0161	4.6695	3.4312	4.8704	3.9040	2.1625	3.4252	1.0872	2.1689	6.8103	6.2587	6.2587	4.9904	2.5115	4.3236		2.4987
H17	6.3284	5.4152	3.9137	6.1248	3.4231	3.4218	2.1673	2.1702	1.0875	7.3422	6.3105	6.3105	4.3131	4.3321	2.4951	2.4987

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.214	C1	C2	O4	120.268
C2	C1	H10	108.926	C2	C1	H11	110.999
C2	C1	H12	110.999	C2	C3	C5	122.344
C2	C3	C6	118.469	C3	C2	O4	120.518
C3	C5	C7	120.335	C3	C5	H13	120.416
C3	C6	C8	120.463	C3	C6	H14	118.220
C5	C3	C6	119.187	C5	C7	C9	120.069
C5	C7	H15	119.953	C6	C8	C9	120.008
C6	C8	H16	120.019	C7	C5	H13	119.248
C7	C9	C8	119.938	C7	C9	H17	119.988
C8	C6	H14	121.317	C8	C9	H17	120.074
C9	C7	H15	119.978	C9	C8	H16	119.973
H10	C1	H11	109.123	H10	C1	H12	109.123
H11	C1	H12	107.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.736
2	C	0.150
3	C	0.296
4	O	-0.261
5	C	-0.332
6	C	-0.335
7	C	-0.232
8	C	-0.216
9	C	-0.212
10	H	0.247
11	H	0.223
12	H	0.223
13	H	0.234
14	H	0.274
15	H	0.224
16	H	0.227
17	H	0.227

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

	x	y	z	Total
	2.176	-2.874	0.000	3.605
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.630	6.548	0.000
y	6.548	-54.555	0.000
z	0.000	0.000	-55.706

Traceless
	x	y	z
x	8.501	6.548	0.000
y	6.548	-3.387	0.000
z	0.000	0.000	-5.113

Polar
3z²-r²	-10.227
x²-y²	7.925
xy	6.548
xz	0.000
yz	0.000

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

	x	y	z
x	13.632	0.466	0.000
y	0.466	16.952	0.000
z	0.000	0.000	5.800

<r²> (average value of r²) Å²

<r²>	351.267
(<r²>)^1/2	18.742

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)