CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-382.360832
Energy at 298.15K	-382.369462
HF Energy	-382.360832
Nuclear repulsion energy	401.761945

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3129	9.43
2	A'	3241	3122	5.70
3	A'	3232	3114	9.57
4	A'	3223	3105	4.13
5	A'	3214	3096	0.03
6	A'	3192	3075	7.71
7	A'	3074	2961	1.22
8	A'	1749	1685	92.24
9	A'	1655	1595	16.10
10	A'	1635	1575	9.06
11	A'	1549	1493	0.33
12	A'	1520	1464	14.31
13	A'	1511	1455	19.95
14	A'	1428	1376	54.02
15	A'	1385	1334	4.77
16	A'	1362	1312	1.87
17	A'	1296	1249	189.47
18	A'	1241	1196	21.36
19	A'	1231	1185	9.32
20	A'	1130	1089	9.66
21	A'	1122	1081	1.68
22	A'	1068	1029	8.06
23	A'	1047	1008	0.00
24	A'	977	941	27.87
25	A'	759	731	0.08
26	A'	659	635	0.68
27	A'	596	574	21.72
28	A'	480	463	0.69
29	A'	376	363	1.48
30	A'	226	218	5.43
31	A"	3142	3026	3.58
32	A"	1544	1487	16.44
33	A"	1098	1058	3.11
34	A"	1058	1019	0.95
35	A"	1034	996	0.74
36	A"	978	942	3.96
37	A"	888	856	0.33
38	A"	815	785	25.40
39	A"	738	711	69.82
40	A"	639	615	12.68
41	A"	442	426	1.33
42	A"	430	414	0.02
43	A"	203	196	1.05
44	A"	160	154	0.03
45	A"	85	81	3.08

Unscaled Zero Point Vibrational Energy (zpe) 30839.9 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 29708.1 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 HSEh1PBE/3-21G

A	B	C
0.12211	0.04106	0.03091

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	2.282	0.000
C2	0.115	1.699	0.000
C3	0.000	0.213	0.000
O4	-0.895	2.411	0.000
C5	1.102	-0.646	0.000
C6	-1.292	-0.322	0.000
C7	0.909	-2.025	0.000
C8	-1.486	-1.696	0.000
C9	-0.382	-2.551	0.000
H10	1.436	3.371	0.000
H11	2.065	1.954	0.888
H12	2.065	1.954	-0.888
H13	2.109	-0.246	0.000
H14	-2.122	0.376	0.000
H15	1.765	-2.691	0.000
H16	-2.490	-2.105	0.000
H17	-0.528	-3.626	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5127	2.5618	2.4101	2.9566	3.8259	4.3492	4.9804	5.1906	1.0914	1.0966	1.0966	2.5977	4.1025	4.9793	5.9372	6.2496
C2	1.5127		1.4901	1.2364	2.5441	2.4625	3.8080	3.7534	4.2790	2.1304	2.1575	2.1575	2.7854	2.5989	4.6896	4.6103	5.3633
C3	2.5618	1.4901		2.3730	1.3972	1.3985	2.4163	2.4192	2.7907	3.4686	2.8433	2.8433	2.1586	2.1280	3.3985	3.4018	3.8751
O4	2.4101	1.2364	2.3730		3.6516	2.7613	4.7893	4.1490	4.9885	2.5211	3.1242	3.1242	4.0109	2.3757	5.7539	4.7889	6.0478
C5	2.9566	2.5441	1.3972	3.6516		2.4155	1.3926	2.7921	2.4145	4.0308	2.9122	2.9122	1.0842	3.3816	2.1497	3.8762	3.3959
C6	3.8259	2.4625	1.3985	2.7613	2.4155		2.7835	1.3877	2.4079	4.5908	4.1520	4.1520	3.4021	1.0842	3.8677	2.1479	3.3912
C7	4.3492	3.8080	2.4163	4.7893	1.3926	2.7835		2.4174	1.3942	5.4218	4.2385	4.2385	2.1462	3.8671	1.0842	3.3998	2.1508
C8	4.9804	3.7534	2.4192	4.1490	2.7921	1.3877	2.4174		1.3961	5.8486	5.1692	5.1692	3.8762	2.1676	3.3996	1.0841	2.1544
C9	5.1906	4.2790	2.7907	4.9885	2.4145	2.4079	1.3942	1.3961		6.1946	5.2036	5.2036	3.3941	3.4052	2.1517	2.1544	1.0845
H10	1.0914	2.1304	3.4686	2.5211	4.0308	4.5908	5.4218	5.8486	6.1946		1.7860	1.7860	3.6789	4.6501	6.0706	6.7373	7.2668
H11	1.0966	2.1575	2.8433	3.1242	2.9122	4.1520	4.2385	5.1692	5.2036	1.7860		1.7764	2.3735	4.5615	4.7391	6.1653	6.2170
H12	1.0966	2.1575	2.8433	3.1242	2.9122	4.1520	4.2385	5.1692	5.2036	1.7860	1.7764		2.3735	4.5615	4.7391	6.1653	6.2170
H13	2.5977	2.7854	2.1586	4.0109	1.0842	3.4021	2.1462	3.8762	3.3941	3.6789	2.3735	2.3735		4.2765	2.4690	4.9604	4.2868
H14	4.1025	2.5989	2.1280	2.3757	3.3816	1.0842	3.8671	2.1676	3.4052	4.6501	4.5615	4.5615	4.2765		4.9512	2.5082	4.3076
H15	4.9793	4.6896	3.3985	5.7539	2.1497	3.8677	1.0842	3.3996	2.1517	6.0706	4.7391	4.7391	2.4690	4.9512		4.2950	2.4762
H16	5.9372	4.6103	3.4018	4.7889	3.8762	2.1479	3.3998	1.0841	2.1544	6.7373	6.1653	6.1653	4.9604	2.5082	4.2950		2.4823
H17	6.2496	5.3633	3.8751	6.0478	3.3959	3.3912	2.1508	2.1544	1.0845	7.2668	6.2170	6.2170	4.2868	4.3076	2.4762	2.4823

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.106	C1	C2	O4	122.172
C2	C1	H10	108.706	C2	C1	H11	110.537
C2	C1	H12	110.537	C2	C3	C5	123.525
C2	C3	C6	116.934	C3	C2	O4	120.722
C3	C5	C7	120.022	C3	C5	H13	120.376
C3	C6	C8	120.515	C3	C6	H14	117.433
C5	C3	C6	119.541	C5	C7	C9	120.094
C5	C7	H15	119.924	C6	C8	C9	119.753
C6	C8	H16	120.179	C7	C5	H13	119.602
C7	C9	C8	120.076	C7	C9	H17	119.877
C8	C6	H14	122.053	C8	C9	H17	120.047
C9	C7	H15	119.982	C9	C8	H16	120.068
H10	C1	H11	109.430	H10	C1	H12	109.430
H11	C1	H12	108.185

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.708
2	C	0.437
3	C	-0.113
4	O	-0.463
5	C	-0.223
6	C	-0.178
7	C	-0.214
8	C	-0.220
9	C	-0.209
10	H	0.254
11	H	0.243
12	H	0.243
13	H	0.221
14	H	0.250
15	H	0.225
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
	2.005	-2.127	0.000	2.923
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.166	5.670	0.000
y	5.670	-51.714	0.000
z	0.000	0.000	-55.975

Traceless
	x	y	z
x	6.679	5.670	0.000
y	5.670	-0.143	0.000
z	0.000	0.000	-6.535

Polar
3z²-r²	-13.071
x²-y²	4.548
xy	5.670
xz	0.000
yz	0.000

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

	x	y	z
x	12.759	0.376	0.000
y	0.376	15.702	0.000
z	0.000	0.000	4.242

<r²> (average value of r²) Å²

<r²>	342.924
(<r²>)^1/2	18.518

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)