CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B3PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G**

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-232.394124
Energy at 298.15K	-232.402273
Nuclear repulsion energy	175.993285

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3049	8.60
2	A	3158	3027	19.64
3	A	3152	3020	19.90
4	A	3126	2996	9.38
5	A	3071	2943	9.31
6	A	3070	2943	21.23
7	A	3056	2929	7.12
8	A	3036	2910	15.98
9	A	1830	1754	133.87
10	A	1507	1444	8.86
11	A	1501	1438	7.14
12	A	1484	1423	10.91
13	A	1473	1411	18.23
14	A	1458	1397	2.43
15	A	1421	1362	6.23
16	A	1397	1338	58.94
17	A	1374	1317	10.53
18	A	1285	1231	0.02
19	A	1195	1145	70.74
20	A	1130	1083	0.40
21	A	1113	1067	1.02
22	A	1010	968	4.56
23	A	949	910	5.10
24	A	944	905	7.56
25	A	771	739	2.90
26	A	754	723	3.54
27	A	591	566	8.25
28	A	473	453	0.00
29	A	401	384	4.12
30	A	246	236	5.37
31	A	196	188	0.17
32	A	104	99	0.00
33	A	21	20	0.16

Unscaled Zero Point Vibrational Energy (zpe) 24738.6 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 23709.5 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 B3PW91/6-31G**

A	B	C
0.31881	0.11990	0.09153

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.887	-0.498	0.000
C2	-0.525	0.167	-0.000
C3	0.681	-0.758	-0.000
C4	2.012	-0.021	0.000
O5	-0.406	1.376	-0.000
H6	-2.669	0.263	-0.000
H7	-2.001	-1.141	-0.879
H8	-2.002	-1.140	0.880
H9	2.848	-0.727	-0.000
H10	2.102	0.622	-0.879
H11	2.102	0.621	0.880
H12	0.594	-1.423	0.870
H13	0.594	-1.423	-0.871

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5153	2.5818	3.9286	2.3881	1.0907	1.0959	1.0959	4.7406	4.2357	4.2357	2.7876	2.7880
C2	1.5153		1.5201	2.5446	1.2149	2.1458	2.1594	2.1593	3.4896	2.8077	2.8079	2.1305	2.1305
C3	2.5818	1.5201		1.5211	2.3947	3.5023	2.8490	2.8495	2.1667	2.1666	2.1666	1.0995	1.0995
C4	3.9286	2.5446	1.5211		2.7931	4.6899	4.2588	4.2588	1.0938	1.0930	1.0930	2.1760	2.1760
O5	2.3881	1.2149	2.3947	2.7931		2.5215	3.1070	3.1066	3.8745	2.7627	2.7634	3.0974	3.0971
H6	1.0907	2.1458	3.5023	4.6899	2.5215		1.7863	1.7862	5.6049	4.8645	4.8648	3.7747	3.7747
H7	1.0959	2.1594	2.8490	4.2588	3.1070	1.7863		1.7598	4.9456	4.4663	4.8000	3.1428	2.6107
H8	1.0959	2.1593	2.8495	4.2588	3.1066	1.7862	1.7598		4.9459	4.8000	4.4656	2.6108	3.1442
H9	4.7406	3.4896	2.1667	1.0938	3.8745	5.6049	4.9456	4.9459		1.7743	1.7743	2.5145	2.5143
H10	4.2357	2.8077	2.1666	1.0930	2.7627	4.8645	4.4663	4.8000	1.7743		1.7589	3.0852	2.5406
H11	4.2357	2.8079	2.1666	1.0930	2.7634	4.8648	4.8000	4.4656	1.7743	1.7589		2.5405	3.0852
H12	2.7876	2.1305	1.0995	2.1760	3.0974	3.7747	3.1428	2.6108	2.5145	3.0852	2.5405		1.7419
H13	2.7880	2.1305	1.0995	2.1760	3.0971	3.7747	2.6107	3.1442	2.5143	2.5406	3.0852	1.7419

picture of 2-Butanone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.543	C1	C2	O5	121.627
C2	C1	H6	109.777	C2	C1	H7	110.546
C2	C1	H8	110.541	C2	C3	C4	113.589
C2	C3	H12	107.760	C2	C3	H13	107.755
C3	C2	O5	121.831	C3	C4	H9	110.849
C3	C4	H10	110.891	C3	C4	H11	110.892
C4	C3	H12	111.253	C4	C3	H13	111.251
H6	C1	H7	109.555	H6	C1	H8	109.552
H7	C1	H8	106.820	H9	C4	H10	108.467
H9	C4	H11	108.467	H10	C4	H11	107.151
H12	C3	H13	104.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.464
2	C	0.429
3	C	-0.323
4	C	-0.381
5	O	-0.436
6	H	0.165
7	H	0.151
8	H	0.151
9	H	0.123
10	H	0.147
11	H	0.147
12	H	0.146
13	H	0.146

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

	x	y	z	Total
	-0.233	-2.719	0.000	2.729
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.473	1.157	-0.001
y	1.157	-34.367	0.000
z	-0.001	0.000	-30.127

Traceless
	x	y	z
x	2.774	1.157	-0.001
y	1.157	-4.567	0.000
z	-0.001	0.000	1.793

Polar
3z²-r²	3.587
x²-y²	4.894
xy	1.157
xz	-0.001
yz	0.000

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

	x	y	z
x	7.484	0.145	-0.000
y	0.145	7.046	-0.001
z	-0.000	-0.001	5.407

<r²> (average value of r²) Å²

<r²>	136.659
(<r²>)^1/2	11.690

	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 CH3COCH2CH3 (2-Butanone)

using model chemistry: B3PW91/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)