CCCBDB calculation results Page

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-232.413940
Energy at 298.15K	-232.422206
Nuclear repulsion energy	176.835582

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3044	10.11
2	A	3145	3020	22.58
3	A	3140	3015	22.98
4	A	3120	2995	10.76
5	A	3065	2943	11.47
6	A	3064	2942	20.51
7	A	3051	2930	6.66
8	A	3034	2913	17.01
9	A	1826	1753	153.16
10	A	1497	1437	9.96
11	A	1492	1432	8.75
12	A	1471	1412	11.65
13	A	1460	1402	20.24
14	A	1445	1387	4.37
15	A	1412	1355	7.91
16	A	1385	1330	68.91
17	A	1360	1306	10.22
18	A	1275	1224	0.01
19	A	1190	1142	67.15
20	A	1124	1079	0.41
21	A	1111	1067	0.83
22	A	1007	967	4.85
23	A	948	910	4.44
24	A	938	901	8.24
25	A	773	743	3.38
26	A	748	718	2.93
27	A	594	570	8.69
28	A	471	453	0.13
29	A	397	381	4.43
30	A	253	243	4.72
31	A	223	214	0.23
32	A	102	98	0.10
33	A	51	49	0.10

Unscaled Zero Point Vibrational Energy (zpe) 24671.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 23686.7 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 B1B95/6-311G**

A	B	C
0.32197	0.12114	0.09256

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.880	-0.491	0.024
C2	0.522	0.166	-0.015
C3	-0.677	-0.758	-0.042
C4	-2.000	-0.021	0.035
O5	0.398	1.366	-0.017
H6	2.655	0.253	-0.145
H7	2.034	-0.949	1.005
H8	1.956	-1.290	-0.717
H9	-2.838	-0.718	0.007
H10	-2.065	0.562	0.954
H11	-2.101	0.677	-0.795
H12	-0.608	-1.357	-0.958
H13	-0.568	-1.479	0.775

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5093	2.5725	3.9086	2.3772	1.0874	1.0934	1.0917	4.7242	4.1878	4.2294	2.8117	2.7454
C2	1.5093		1.5145	2.5296	1.2067	2.1381	2.1374	2.1604	3.4750	2.7907	2.7840	2.1177	2.1264
C3	2.5725	1.5145		1.5157	2.3809	3.4836	2.9126	2.7701	2.1619	2.1583	2.1572	1.0963	1.0958
C4	3.9086	2.5296	1.5157		2.7705	4.6661	4.2510	4.2219	1.0905	1.0901	1.0896	2.1692	2.1733
O5	2.3772	1.2067	2.3809	2.7705		2.5199	3.0133	3.1583	3.8492	2.7659	2.7062	3.0515	3.1076
H6	1.0874	2.1381	3.4836	4.6661	2.5199		1.7759	1.7877	5.5803	4.8554	4.8185	3.7280	3.7732
H7	1.0934	2.1374	2.9126	4.2510	3.0133	1.7759		1.7568	4.9786	4.3683	4.7938	3.3166	2.6655
H8	1.0917	2.1604	2.7701	4.2219	3.1583	1.7877	1.7568		4.8824	4.7314	4.5096	2.5766	2.9385
H9	4.7242	3.4750	2.1619	1.0905	3.8492	5.5803	4.9786	4.8824		1.7700	1.7704	2.5125	2.5145
H10	4.1878	2.7907	2.1583	1.0901	2.7659	4.8554	4.3683	4.7314	1.7700		1.7529	3.0750	2.5372
H11	4.2294	2.7840	2.1572	1.0896	2.7062	4.8185	4.7938	4.5096	1.7704	1.7529		2.5281	3.0768
H12	2.8117	2.1177	1.0963	2.1692	3.0515	3.7280	3.3166	2.5766	2.5125	3.0750	2.5281		1.7382
H13	2.7454	2.1264	1.0958	2.1733	3.1076	3.7732	2.6655	2.9385	2.5145	2.5372	3.0768	1.7382

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	116.588	C1	C2	O5	121.748
C2	C1	H6	109.780	C2	C1	H7	109.376
C2	C1	H8	111.306	C2	C3	C4	113.189
C2	C3	H12	107.332	C2	C3	H13	108.034
C3	C2	O5	121.663	C3	C4	H9	111.041
C3	C4	H10	110.779	C3	C4	H11	110.721
C4	C3	H12	111.280	C4	C3	H13	111.644
H6	C1	H7	109.042	H6	C1	H8	110.241
H7	C1	H8	107.030	H9	C4	H10	108.520
H9	C4	H11	108.596	H10	C4	H11	107.059
H12	C3	H13	104.923

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.355
2	C	0.194
3	C	-0.324
4	C	-0.329
5	O	-0.296
6	H	0.149
7	H	0.145
8	H	0.134
9	H	0.119
10	H	0.133
11	H	0.136
12	H	0.149
13	H	0.144

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

	x	y	z	Total
	0.256	-2.716	0.034	2.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.043	-1.033	0.134
y	-1.033	-34.917	0.021
z	0.134	0.021	-30.516

Traceless
	x	y	z
x	2.673	-1.033	0.134
y	-1.033	-4.638	0.021
z	0.134	0.021	1.965

Polar
3z²-r²	3.929
x²-y²	4.874
xy	-1.033
xz	0.134
yz	0.021

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

	x	y	z
x	8.085	-0.204	0.027
y	-0.204	7.386	-0.001
z	0.027	-0.001	5.746

<r²> (average value of r²) Å²

<r²>	135.754
(<r²>)^1/2	11.651

	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: B1B95/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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