CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	CS	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-383.661600
Energy at 298.15K	-383.669695
HF Energy	-382.472607
Nuclear repulsion energy	400.626144

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3070	5.06
2	A	3249	3064	9.53
3	A	3241	3057	14.58
4	A	3233	3049	5.11
5	A	3231	3047	9.84
6	A	3222	3039	0.13
7	A	3193	3011	5.45
8	A	3109	2932	1.54
9	A	1756	1656	85.95
10	A	1676	1581	10.11
11	A	1656	1562	7.86
12	A	1553	1464	1.38
13	A	1538	1450	10.91
14	A	1534	1447	10.27
15	A	1507	1421	20.70
16	A	1473	1389	2.58
17	A	1439	1357	51.86
18	A	1364	1286	7.27
19	A	1327	1252	161.05
20	A	1234	1163	6.79
21	A	1217	1147	0.50
22	A	1133	1068	4.81
23	A	1120	1056	0.65
24	A	1065	1005	3.81
25	A	1063	1002	1.43
26	A	1022	963	0.70
27	A	988	932	19.22
28	A	912	860	0.77
29	A	899	847	0.44
30	A	879	829	0.53
31	A	840	792	0.40
32	A	752	709	1.79
33	A	739	697	68.28
34	A	630	594	0.69
35	A	601	567	13.26
36	A	599	565	25.52
37	A	505	476	0.78
38	A	468	442	0.57
39	A	410	387	0.10
40	A	394	371	0.00
41	A	371	350	0.68
42	A	225	212	4.70
43	A	182	171	0.24
44	A	151	142	0.01
45	A	51	48	3.12

Unscaled Zero Point Vibrational Energy (zpe) 30502.7 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 28764.1 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 MP2/6-31G*

A	B	C
0.12257	0.04053	0.03063

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.476	0.861	0.705
C2	1.708	-0.137	-0.131
C3	0.211	-0.048	-0.053
O4	2.257	-1.032	-0.768
C5	-0.452	1.158	-0.320
C6	-0.529	-1.194	0.258
C7	-1.847	1.212	-0.278
C8	-1.922	-1.130	0.323
C9	-2.582	0.071	0.053
H10	3.550	0.694	0.597
H11	2.236	1.888	0.409
H12	2.193	0.757	1.758
H13	0.116	2.048	-0.580
H14	-0.011	-2.132	0.443
H15	-2.360	2.145	-0.500
H16	-2.493	-2.021	0.575
H17	-3.668	0.118	0.096

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5112	2.5552	2.4080	3.1171	3.6679	4.4473	4.8429	5.1611	1.0918	1.0951	1.0953	2.9382	3.9003	5.1464	5.7454	6.2183
C2	1.5112		1.5018	1.2277	2.5261	2.5052	3.8055	3.7912	4.2998	2.1471	2.1607	2.1458	2.7410	2.6958	4.6788	4.6581	5.3868
C3	2.5552	1.5018		2.3799	1.4018	1.3999	2.4236	2.4218	2.7983	3.4809	2.8388	2.8032	2.1634	2.1544	3.4083	3.4058	3.8853
O4	2.4080	1.2277	2.3799		3.5121	2.9735	4.7028	4.3202	5.0309	2.5516	3.1476	3.0962	3.7558	2.7966	5.6102	5.0341	6.0966
C5	3.1171	2.5261	1.4018	3.5121		2.4233	1.3962	2.7946	2.4201	4.1318	2.8800	3.3885	1.0879	3.4063	2.1550	3.8817	3.4048
C6	3.6679	2.5052	1.3999	2.9735	2.4233		2.7954	1.3959	2.4206	4.5074	4.1433	3.6704	3.4107	1.0876	3.8826	2.1540	3.4055
C7	4.4473	3.8055	2.4236	4.7028	1.3962	2.7954		2.4196	1.3972	5.4914	4.1954	4.5473	2.1548	3.8828	1.0872	3.4053	2.1570
C8	4.8429	3.7912	2.4218	4.3202	2.7946	1.3959	2.4196		1.3975	5.7743	5.1387	4.7498	3.8824	2.1612	3.4053	1.0871	2.1578
C9	5.1611	4.2998	2.7983	5.0309	2.4201	2.4206	1.3972	1.3975		6.1875	5.1619	5.1173	3.4045	3.4089	2.1576	2.1579	1.0870
H10	1.0918	2.1471	3.4809	2.5516	4.1318	4.5074	5.4914	5.7743	6.1875		1.7843	1.7869	3.8741	4.5486	6.1827	6.6244	7.2574
H11	1.0951	2.1607	2.8388	3.1476	2.8800	4.1433	4.1954	5.1387	5.1619	1.7843		1.7602	2.3454	4.6054	4.6921	6.1372	6.1714
H12	1.0953	2.1458	2.8032	3.0962	3.3885	3.6704	4.5473	4.7498	5.1173	1.7869	1.7602		3.3839	3.8653	5.2683	5.5749	6.1256
H13	2.9382	2.7410	2.1634	3.7558	1.0879	3.4107	2.1548	3.8824	3.4045	3.8741	2.3454	3.3839		4.3059	2.4787	4.9696	4.3011
H14	3.9003	2.6958	2.1544	2.7966	3.4063	1.0876	3.8828	2.1612	3.4089	4.5486	4.6054	3.8653	4.3059		4.9699	2.4880	4.3075
H15	5.1464	4.6788	3.4083	5.6102	2.1550	3.8826	1.0872	3.4053	2.1576	6.1827	4.6921	5.2683	2.4787	4.9699		4.3040	2.4850
H16	5.7454	4.6581	3.4058	5.0341	3.8817	2.1540	3.4053	1.0871	2.1579	6.6244	6.1372	5.5749	4.9696	2.4880	4.3040		2.4863
H17	6.2183	5.3868	3.8853	6.0966	3.4048	3.4055	2.1570	2.1578	1.0870	7.2574	6.1714	6.1256	4.3011	4.3075	2.4850	2.4863

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.007	C1	C2	O4	122.761
C2	C1	H10	110.103	C2	C1	H11	110.990
C2	C1	H12	109.799	C2	C3	C5	120.878
C2	C3	C6	119.350	C3	C2	O4	121.045
C3	C5	C7	120.040	C3	C5	H13	120.142
C3	C6	C8	120.048	C3	C6	H14	119.489
C5	C3	C6	119.752	C5	C7	C9	120.076
C5	C7	H15	119.884	C6	C8	C9	120.123
C6	C8	H16	119.824	C7	C5	H13	119.808
C7	C9	C8	119.943	C7	C9	H17	120.000
C8	C6	H14	120.462	C8	C9	H17	120.056
C9	C7	H15	120.040	C9	C8	H16	120.050
H10	C1	H11	109.353	H10	C1	H12	109.582
H11	C1	H12	106.954

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-383.661600
Energy at 298.15K	-383.669695
HF Energy	-382.472600
Nuclear repulsion energy	400.623416

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3070	5.02
2	A'	3249	3064	9.48
3	A'	3242	3057	14.60
4	A'	3233	3049	5.17
5	A'	3232	3047	9.84
6	A'	3222	3039	0.13
7	A'	3109	2932	1.54
8	A'	1756	1656	85.82
9	A'	1676	1581	10.12
10	A'	1656	1562	7.88
11	A'	1553	1464	1.38
12	A'	1534	1447	10.28
13	A'	1507	1421	20.70
14	A'	1473	1389	2.59
15	A'	1439	1357	51.89
16	A'	1364	1286	7.28
17	A'	1327	1252	161.02
18	A'	1234	1163	6.79
19	A'	1217	1147	0.50
20	A'	1133	1068	4.81
21	A'	1120	1056	0.65
22	A'	1065	1005	3.81
23	A'	1022	963	0.70
24	A'	988	932	19.19
25	A'	752	709	1.79
26	A'	630	594	0.69
27	A'	599	565	25.52
28	A'	468	442	0.57
29	A'	371	350	0.68
30	A'	225	212	4.70
31	A"	3194	3012	5.44
32	A"	1538	1450	10.92
33	A"	1063	1002	1.43
34	A"	912	860	0.77
35	A"	899	847	0.44
36	A"	879	829	0.53
37	A"	840	792	0.40
38	A"	739	697	68.27
39	A"	601	567	13.26
40	A"	505	476	0.78
41	A"	410	387	0.10
42	A"	394	371	0.00
43	A"	181	171	0.23
44	A"	151	142	0.01
45	A"	51	48	3.12

Unscaled Zero Point Vibrational Energy (zpe) 30502.6 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 28763.9 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 MP2/6-31G*

A	B	C
0.12257	0.04053	0.03063

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.680	2.184	0.000
C2	0.242	1.696	0.000
C3	0.000	0.213	0.000
O4	-0.697	2.484	0.000
C5	1.045	-0.723	0.000
C6	-1.329	-0.236	0.000
C7	0.762	-2.091	0.000
C8	-1.609	-1.602	0.000
C9	-0.563	-2.533	0.000
H10	1.666	3.275	0.000
H11	2.215	1.825	0.884
H12	2.215	1.825	-0.884
H13	2.082	-0.394	0.000
H14	-2.128	0.502	0.000
H15	1.577	-2.812	0.000
H16	-2.641	-1.943	0.000
H17	-0.782	-3.599	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5186	2.5901	2.3950	2.9754	3.8617	4.3728	5.0146	5.2233	1.0907	1.0946	1.0946	2.6095	4.1627	4.9969	5.9756	6.2854
C2	1.5186		1.5026	1.2258	2.5481	2.4901	3.8224	3.7811	4.3045	2.1268	2.1665	2.1665	2.7842	2.6535	4.7008	4.6427	5.3926
C3	2.5901	1.5026		2.3760	1.4025	1.4030	2.4267	2.4248	2.8027	3.4863	2.8791	2.8791	2.1684	2.1473	3.4108	3.4095	3.8909
O4	2.3950	1.2258	2.3760		3.6493	2.7932	4.8023	4.1865	5.0189	2.4916	3.1139	3.1139	4.0004	2.4453	5.7633	4.8358	6.0836
C5	2.9754	2.5481	1.4025	3.6493		2.4236	1.3974	2.7955	2.4216	4.0455	2.9396	2.9396	1.0876	3.4009	2.1556	3.8833	3.4076
C6	3.8617	2.4901	1.4030	2.7932	2.4236		2.7955	1.3936	2.4209	4.6154	4.1947	4.1947	3.4147	1.0873	3.8832	2.1530	3.4066
C7	4.3728	3.8224	2.4267	4.8023	1.3974	2.7955		2.4210	1.3973	5.4417	4.2695	4.2695	2.1497	3.8827	1.0877	3.4069	2.1585
C8	5.0146	3.7811	2.4248	4.1865	2.7955	1.3936	2.4210		1.4000	5.8742	5.2103	5.2103	3.8830	2.1664	3.4079	1.0878	2.1612
C9	5.2233	4.3045	2.8027	5.0189	2.4216	2.4209	1.3973	1.4000		6.2211	5.2434	5.2434	3.4017	3.4141	2.1587	2.1601	1.0882
H10	1.0907	2.1268	3.4863	2.4916	4.0455	4.6154	5.4417	5.8742	6.2211		1.7849	1.7849	3.6924	4.6996	6.0871	6.7665	7.2968
H11	1.0946	2.1665	2.8791	3.1139	2.9396	4.1947	4.2695	5.2103	5.2434	1.7849		1.7683	2.3923	4.6257	4.7629	6.2104	6.2598
H12	1.0946	2.1665	2.8791	3.1139	2.9396	4.1947	4.2695	5.2103	5.2434	1.7849	1.7683		2.3923	4.6257	4.7629	6.2104	6.2598
H13	2.6095	2.7842	2.1684	4.0004	1.0876	3.4147	2.1497	3.8830	3.4017	3.6924	2.3923	2.3923		4.3038	2.4696	4.9708	4.2982
H14	4.1627	2.6535	2.1473	2.4453	3.4009	1.0873	3.8827	2.1664	3.4141	4.6996	4.6257	4.6257	4.3038		4.9704	2.4982	4.3154
H15	4.9969	4.7008	3.4108	5.7633	2.1556	3.8832	1.0877	3.4079	2.1587	6.0871	4.7629	4.7629	2.4696	4.9704		4.3071	2.4876
H16	5.9756	4.6427	3.4095	4.8358	3.8833	2.1530	3.4069	1.0878	2.1601	6.7665	6.2104	6.2104	4.9708	2.4982	4.3071		2.4892
H17	6.2854	5.3926	3.8909	6.0836	3.4076	3.4066	2.1585	2.1612	1.0882	7.2968	6.2598	6.2598	4.2982	4.3154	2.4876	2.4892

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.038	C1	C2	O4	121.184
C2	C1	H10	108.073	C2	C1	H11	110.965
C2	C1	H12	110.965	C2	C3	C5	122.562
C2	C3	C6	117.928	C3	C2	O4	120.779
C3	C5	C7	120.153	C3	C5	H13	120.586
C3	C6	C8	120.230	C3	C6	H14	118.595
C5	C3	C6	119.509	C5	C7	C9	120.103
C5	C7	H15	119.802	C6	C8	C9	120.131
C6	C8	H16	119.869	C7	C5	H13	119.261
C7	C9	C8	119.873	C7	C9	H17	120.048
C8	C6	H14	121.175	C8	C9	H17	120.079
C9	C7	H15	120.095	C9	C8	H16	120.001
H10	C1	H11	109.534	H10	C1	H12	109.534
H11	C1	H12	107.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	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: MP2/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)