CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-270.134172
Energy at 298.15K	-270.144922
HF Energy	-270.134172
Nuclear repulsion energy	237.196750

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	2961	17.38
2	A'	3215	2908	59.40
3	A'	3180	2876	14.60
4	A'	3167	2865	12.69
5	A'	3150	2849	37.91
6	A'	3142	2842	13.62
7	A'	1972	1784	230.35
8	A'	1626	1471	6.12
9	A'	1608	1454	1.47
10	A'	1585	1434	21.27
11	A'	1576	1425	0.70
12	A'	1546	1399	30.90
13	A'	1536	1390	10.95
14	A'	1519	1374	12.76
15	A'	1444	1306	6.79
16	A'	1283	1160	67.69
17	A'	1216	1100	0.25
18	A'	1110	1004	0.32
19	A'	1042	943	7.02
20	A'	962	871	6.35
21	A'	886	802	0.04
22	A'	639	578	19.88
23	A'	422	382	1.45
24	A'	362	327	3.28
25	A'	186	168	5.41
26	A"	3224	2916	97.23
27	A"	3219	2912	1.93
28	A"	3189	2885	9.56
29	A"	3164	2862	8.96
30	A"	1616	1461	5.37
31	A"	1598	1446	9.48
32	A"	1436	1299	0.05
33	A"	1364	1233	0.10
34	A"	1251	1131	0.86
35	A"	1064	963	0.96
36	A"	904	818	0.09
37	A"	783	708	3.00
38	A"	520	470	1.39
39	A"	262	237	0.01
40	A"	112	101	0.16
41	A"	105	95	1.56
42	A"	16	14	0.28

Unscaled Zero Point Vibrational Energy (zpe) 32735.2 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 29612.3 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 HF/daug-cc-pVTZ

A	B	C
0.28497	0.05993	0.05136

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.408	1.352	0.000
C2	-1.465	0.154	0.000
C3	0.000	0.569	0.000
C4	0.983	-0.584	0.000
C5	2.449	-0.214	0.000
O6	0.631	-1.719	0.000
H7	-3.442	1.031	0.000
H8	-2.256	1.975	0.876
H9	-2.256	1.975	-0.876
H10	-1.658	-0.468	0.865
H11	-1.658	-0.468	-0.865
H12	0.224	1.190	-0.865
H13	0.224	1.190	0.865
H14	3.054	-1.107	0.000
H15	2.682	0.385	-0.873
H16	2.682	0.385	0.873

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5249	2.5316	3.9046	5.1026	4.3201	1.0834	1.0852	1.0852	2.1506	2.1506	2.7745	2.7745	5.9897	5.2536	5.2536
C2	1.5249		1.5224	2.5563	3.9306	2.8102	2.1632	2.1698	2.1698	1.0832	1.0832	2.1614	2.1614	4.6911	4.2438	4.2438
C3	2.5316	1.5224		1.5157	2.5710	2.3734	3.4729	2.7983	2.7983	2.1388	2.1388	1.0878	1.0878	3.4839	2.8265	2.8265
C4	3.9046	2.5563	1.5157		1.5120	1.1876	4.7105	4.2195	4.2195	2.7815	2.7815	2.1148	2.1148	2.1360	2.1424	2.1424
C5	5.1026	3.9306	2.5710	1.5120		2.3599	6.0209	5.2621	5.2621	4.2047	4.2047	2.7694	2.7694	1.0791	1.0844	1.0844
O6	4.3201	2.8102	2.3734	1.1876	2.3599		4.9141	4.7686	4.7686	2.7481	2.7481	3.0616	3.0616	2.4988	3.0653	3.0653
H7	1.0834	2.1632	3.4729	4.7105	6.0209	4.9141		1.7509	1.7509	2.4857	2.4857	3.7699	3.7699	6.8387	6.2196	6.2196
H8	1.0852	2.1698	2.7983	4.2195	5.2621	4.7686	1.7509		1.7521	2.5148	3.0589	3.1296	2.6007	6.2014	5.4742	5.1872
H9	1.0852	2.1698	2.7983	4.2195	5.2621	4.7686	1.7509	1.7521		3.0589	2.5148	2.6007	3.1296	6.2014	5.1872	5.4742
H10	2.1506	1.0832	2.1388	2.7815	4.2047	2.7481	2.4857	2.5148	3.0589		1.7309	3.0470	2.5080	4.8331	4.7526	4.4231
H11	2.1506	1.0832	2.1388	2.7815	4.2047	2.7481	2.4857	3.0589	2.5148	1.7309		2.5080	3.0470	4.8331	4.4231	4.7526
H12	2.7745	2.1614	1.0878	2.1148	2.7694	3.0616	3.7699	3.1296	2.6007	3.0470	2.5080		1.7298	3.7464	2.5866	3.1163
H13	2.7745	2.1614	1.0878	2.1148	2.7694	3.0616	3.7699	2.6007	3.1296	2.5080	3.0470	1.7298		3.7464	3.1163	2.5866
H14	5.9897	4.6911	3.4839	2.1360	1.0791	2.4988	6.8387	6.2014	6.2014	4.8331	4.8331	3.7464	3.7464		1.7689	1.7689
H15	5.2536	4.2438	2.8265	2.1424	1.0844	3.0653	6.2196	5.4742	5.1872	4.7526	4.4231	2.5866	3.1163	1.7689		1.7463
H16	5.2536	4.2438	2.8265	2.1424	1.0844	3.0653	6.2196	5.1872	5.4742	4.4231	4.7526	3.1163	2.5866	1.7689	1.7463

picture of 2-Pentanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.357	C1	C2	H10	109.929
C1	C2	H11	109.929	C2	C1	H7	110.926
C2	C1	H8	111.355	C2	C1	H9	111.355
C2	C3	C4	114.587	C2	C3	H12	110.707
C2	C3	H13	110.707	C3	C2	H10	109.181
C3	C2	H11	109.181	C3	C4	C5	116.242
C3	C4	O6	122.334	C4	C3	H12	107.510
C4	C3	H13	107.510	C4	C5	H14	109.919
C4	C5	H15	110.116	C4	C5	H16	110.116
C5	C4	O6	121.424	H7	C1	H8	107.682
H7	C1	H9	107.682	H8	C1	H9	107.663
H10	C2	H11	106.064	H12	C3	H13	105.338
H14	C5	H15	109.694	H14	C5	H16	109.694
H15	C5	H16	107.262

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.114
2	C	-0.050
3	C	-0.447
4	C	1.523
5	C	-1.437
6	O	-1.414
7	H	0.343
8	H	0.385
9	H	0.385
10	H	0.265
11	H	0.265
12	H	0.062
13	H	0.062
14	H	0.535
15	H	0.318
16	H	0.318

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

	x	y	z	Total
	0.759	2.912	0.000	3.009
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.473	1.604	0.000
y	1.604	-45.145	0.000
z	0.000	0.000	-37.217

Traceless
	x	y	z
x	5.708	1.604	0.000
y	1.604	-8.800	0.000
z	0.000	0.000	3.092

Polar
3z²-r²	6.184
x²-y²	9.673
xy	1.604
xz	0.000
yz	0.000

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

	x	y	z
x	10.296	-0.406	0.000
y	-0.406	9.305	0.000
z	0.000	0.000	7.534

<r²> (average value of r²) Å²

<r²>	227.194
(<r²>)^1/2	15.073

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-270.134172
Energy at 298.15K	-270.144921
HF Energy	-270.134172
Nuclear repulsion energy	237.191237

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	2961	17.40
2	A'	3215	2908	59.47
3	A'	3180	2877	14.51
4	A'	3167	2865	12.77
5	A'	3150	2849	37.84
6	A'	3142	2842	13.60
7	A'	1973	1784	230.42
8	A'	1626	1471	6.12
9	A'	1608	1454	1.48
10	A'	1585	1434	21.26
11	A'	1576	1425	0.73
12	A'	1546	1399	31.10
13	A'	1536	1390	10.77
14	A'	1519	1374	12.71
15	A'	1444	1306	6.76
16	A'	1283	1160	67.73
17	A'	1216	1100	0.25
18	A'	1110	1004	0.32
19	A'	1042	943	7.02
20	A'	962	871	6.38
21	A'	886	802	0.04
22	A'	639	578	19.87
23	A'	422	382	1.45
24	A'	362	327	3.28
25	A'	186	168	5.41
26	A"	3224	2916	96.54
27	A"	3219	2912	2.48
28	A"	3189	2885	9.70
29	A"	3164	2862	8.96
30	A"	1616	1461	5.37
31	A"	1598	1446	9.47
32	A"	1436	1299	0.05
33	A"	1364	1233	0.10
34	A"	1251	1131	0.87
35	A"	1064	963	0.96
36	A"	904	818	0.08
37	A"	783	708	3.00
38	A"	520	470	1.39
39	A"	262	237	0.01
40	A"	112	101	0.15
41	A"	105	95	1.56
42	A"	15	14	0.28

Unscaled Zero Point Vibrational Energy (zpe) 32734.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 29611.9 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 HF/daug-cc-pVTZ

A	B	C
0.28496	0.05993	0.05135

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.407	1.353	0.000
C2	-1.465	0.154	0.000
C3	0.000	0.569	0.000
C4	0.983	-0.585	0.000
C5	2.449	-0.214	0.000
O6	0.631	-1.719	0.000
H7	-3.442	1.032	0.000
H8	-2.255	1.975	0.876
H9	-2.255	1.975	-0.876
H10	-1.659	-0.468	0.865
H11	-1.659	-0.468	-0.865
H12	0.224	1.190	-0.865
H13	0.224	1.190	0.865
H14	3.054	-1.108	0.000
H15	2.682	0.385	-0.873
H16	2.682	0.385	0.873

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5251	2.5317	3.9047	5.1026	4.3207	1.0834	1.0852	1.0852	2.1506	2.1506	2.7743	2.7743	5.9898	5.2536	5.2536
C2	1.5251		1.5223	2.5565	3.9307	2.8108	2.1634	2.1700	2.1700	1.0832	1.0832	2.1613	2.1613	4.6913	4.2440	4.2440
C3	2.5317	1.5223		1.5155	2.5709	2.3735	3.4730	2.7984	2.7984	2.1389	2.1389	1.0877	1.0877	3.4838	2.8266	2.8266
C4	3.9047	2.5565	1.5155		1.5121	1.1876	4.7108	4.2196	4.2196	2.7819	2.7819	2.1148	2.1148	2.1361	2.1426	2.1426
C5	5.1026	3.9307	2.5709	1.5121		2.3598	6.0210	5.2619	5.2619	4.2051	4.2051	2.7693	2.7693	1.0791	1.0844	1.0844
O6	4.3207	2.8108	2.3735	1.1876	2.3598		4.9150	4.7692	4.7692	2.7489	2.7489	3.0617	3.0617	2.4987	3.0653	3.0653
H7	1.0834	2.1634	3.4730	4.7108	6.0210	4.9150		1.7508	1.7508	2.4857	2.4857	3.7697	3.7697	6.8391	6.2197	6.2197
H8	1.0852	2.1700	2.7984	4.2196	5.2619	4.7692	1.7508		1.7521	2.5148	3.0589	3.1294	2.6005	6.2014	5.4741	5.1871
H9	1.0852	2.1700	2.7984	4.2196	5.2619	4.7692	1.7508	1.7521		3.0589	2.5148	2.6005	3.1294	6.2014	5.1871	5.4741
H10	2.1506	1.0832	2.1389	2.7819	4.2051	2.7489	2.4857	2.5148	3.0589		1.7309	3.0470	2.5080	4.8337	4.7530	4.4236
H11	2.1506	1.0832	2.1389	2.7819	4.2051	2.7489	2.4857	3.0589	2.5148	1.7309		2.5080	3.0470	4.8337	4.4236	4.7530
H12	2.7743	2.1613	1.0877	2.1148	2.7693	3.0617	3.7697	3.1294	2.6005	3.0470	2.5080		1.7298	3.7463	2.5867	3.1164
H13	2.7743	2.1613	1.0877	2.1148	2.7693	3.0617	3.7697	2.6005	3.1294	2.5080	3.0470	1.7298		3.7463	3.1164	2.5867
H14	5.9898	4.6913	3.4838	2.1361	1.0791	2.4987	6.8391	6.2014	6.2014	4.8337	4.8337	3.7463	3.7463		1.7688	1.7688
H15	5.2536	4.2440	2.8266	2.1426	1.0844	3.0653	6.2197	5.4741	5.1871	4.7530	4.4236	2.5867	3.1164	1.7688		1.7463
H16	5.2536	4.2440	2.8266	2.1426	1.0844	3.0653	6.2197	5.1871	5.4741	4.4236	4.7530	3.1164	2.5867	1.7688	1.7463

picture of 2-Pentanone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.354	C1	C2	H10	109.924
C1	C2	H11	109.924	C2	C1	H7	110.930
C2	C1	H8	111.355	C2	C1	H9	111.355
C2	C3	C4	114.605	C2	C3	H12	110.695
C2	C3	H13	110.695	C3	C2	H10	109.187
C3	C2	H11	109.187	C3	C4	C5	116.237
C3	C4	O6	122.352	C4	C3	H12	107.514
C4	C3	H13	107.514	C4	C5	H14	109.919
C4	C5	H15	110.126	C4	C5	H16	110.126
C5	C4	O6	121.411	H7	C1	H8	107.679
H7	C1	H9	107.679	H8	C1	H9	107.665
H10	C2	H11	106.063	H12	C3	H13	105.335
H14	C5	H15	109.686	H14	C5	H16	109.686
H15	C5	H16	107.259

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.114
2	C	-0.050
3	C	-0.446
4	C	1.524
5	C	-1.437
6	O	-1.415
7	H	0.344
8	H	0.385
9	H	0.385
10	H	0.265
11	H	0.265
12	H	0.062
13	H	0.062
14	H	0.535
15	H	0.318
16	H	0.318

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

	x	y	z	Total
	0.758	2.912	0.000	3.009
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.474	1.603	0.000
y	1.603	-45.147	0.000
z	0.000	0.000	-37.217

Traceless
	x	y	z
x	5.708	1.603	0.000
y	1.603	-8.801	0.000
z	0.000	0.000	3.093

Polar
3z²-r²	6.187
x²-y²	9.673
xy	1.603
xz	0.000
yz	0.000

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

	x	y	z
x	10.296	-0.406	0.000
y	-0.406	9.306	0.000
z	0.000	0.000	7.534

<r²> (average value of r²) Å²

<r²>	227.214
(<r²>)^1/2	15.074

All results from a given calculation for C₅H₁₀O (2-Pentanone)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 C5H10O (2-Pentanone)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₅H₁₀O (2-Pentanone)