CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-271.884942
Energy at 298.15K
HF Energy	-271.884942
Nuclear repulsion energy	235.595925

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3034	11.02
2	A'	3093	2986	40.04
3	A'	3048	2943	17.64
4	A'	3034	2929	6.14
5	A'	3023	2919	28.11
6	A'	3004	2900	13.40
7	A'	1784	1723	157.89
8	A'	1511	1459	7.63
9	A'	1495	1443	2.80
10	A'	1471	1420	21.77
11	A'	1455	1405	3.86
12	A'	1418	1369	1.49
13	A'	1400	1352	35.69
14	A'	1390	1342	28.55
15	A'	1327	1281	19.29
16	A'	1183	1142	69.09
17	A'	1130	1091	0.00
18	A'	1046	1010	0.16
19	A'	962	929	5.18
20	A'	903	871	11.88
21	A'	820	792	1.78
22	A'	597	577	10.72
23	A'	397	383	1.21
24	A'	340	328	2.23
25	A'	172	166	4.84
26	A"	3093	2986	67.54
27	A"	3088	2982	3.42
28	A"	3067	2961	1.74
29	A"	3027	2922	7.78
30	A"	1503	1451	7.22
31	A"	1478	1427	12.88
32	A"	1329	1283	0.14
33	A"	1256	1212	0.01
34	A"	1145	1105	0.65
35	A"	981	947	0.85
36	A"	838	809	0.34
37	A"	728	703	3.58
38	A"	476	460	0.14
39	A"	243	234	0.04
40	A"	87	84	0.30
41	A"	72	70	0.88
42	A"	67i	64i	0.24

Unscaled Zero Point Vibrational Energy (zpe) 30744.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 29680.8 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 B3LYP/TZVP

A	B	C
0.27910	0.05945	0.05084

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.418	1.355	0.000
C2	-1.468	0.158	0.000
C3	0.000	0.574	0.000
C4	0.989	-0.582	0.000
C5	2.459	-0.210	0.000
O6	0.628	-1.739	0.000
H7	-3.460	1.030	0.000
H8	-2.269	1.984	0.882
H9	-2.269	1.984	-0.882
H10	-1.660	-0.474	0.871
H11	-1.660	-0.474	-0.871
H12	0.225	1.205	-0.870
H13	0.225	1.205	0.870
H14	3.070	-1.110	0.000
H15	2.699	0.395	-0.878
H16	2.699	0.395	0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5288	2.5411	3.9194	5.1220	4.3421	1.0919	1.0935	1.0935	2.1628	2.1628	2.7868	2.7868	6.0165	5.2800	5.2800
C2	1.5288		1.5257	2.5657	3.9438	2.8268	2.1752	2.1805	2.1805	1.0924	1.0924	2.1722	2.1722	4.7115	4.2649	4.2649
C3	2.5411	1.5257		1.5217	2.5809	2.3968	3.4903	2.8128	2.8128	2.1472	2.1472	1.0974	1.0974	3.5018	2.8440	2.8440
C4	3.9194	2.5657	1.5217		1.5164	1.2112	4.7324	4.2397	4.2397	2.7901	2.7901	2.1290	2.1290	2.1470	2.1567	2.1567
C5	5.1220	3.9438	2.5809	1.5164		2.3848	6.0478	5.2859	5.2859	4.2178	4.2178	2.7833	2.7833	1.0882	1.0934	1.0934
O6	4.3421	2.8268	2.3968	1.2112	2.3848		4.9380	4.7989	4.7989	2.7558	2.7558	3.0955	3.0955	2.5210	3.1003	3.1003
H7	1.0919	2.1752	3.4903	4.7324	6.0478	4.9380		1.7631	1.7631	2.5022	2.5022	3.7909	3.7909	6.8722	6.2540	6.2540
H8	1.0935	2.1805	2.8128	4.2397	5.2859	4.7989	1.7631		1.7642	2.5319	3.0793	3.1457	2.6128	6.2333	5.5046	5.2155
H9	1.0935	2.1805	2.8128	4.2397	5.2859	4.7989	1.7631	1.7642		3.0793	2.5319	2.6128	3.1457	6.2333	5.2155	5.5046
H10	2.1628	1.0924	2.1472	2.7901	4.2178	2.7558	2.5022	2.5319	3.0793		1.7413	3.0656	2.5237	4.8511	4.7762	4.4444
H11	2.1628	1.0924	2.1472	2.7901	4.2178	2.7558	2.5022	3.0793	2.5319	1.7413		2.5237	3.0656	4.8511	4.4444	4.7762
H12	2.7868	2.1722	1.0974	2.1290	2.7833	3.0955	3.7909	3.1457	2.6128	3.0656	2.5237		1.7393	3.7693	2.6028	3.1354
H13	2.7868	2.1722	1.0974	2.1290	2.7833	3.0955	3.7909	2.6128	3.1457	2.5237	3.0656	1.7393		3.7693	3.1354	2.6028
H14	6.0165	4.7115	3.5018	2.1470	1.0882	2.5210	6.8722	6.2333	6.2333	4.8511	4.8511	3.7693	3.7693		1.7821	1.7821
H15	5.2800	4.2649	2.8440	2.1567	1.0934	3.1003	6.2540	5.5046	5.2155	4.7762	4.4444	2.6028	3.1354	1.7821		1.7568
H16	5.2800	4.2649	2.8440	2.1567	1.0934	3.1003	6.2540	5.2155	5.5046	4.4444	4.7762	3.1354	2.6028	1.7821	1.7568

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	112.595	C1	C2	H10	110.085
C1	C2	H11	110.085	C2	C1	H7	111.105
C2	C1	H8	111.431	C2	C1	H9	111.431
C2	C3	C4	114.687	C2	C3	H12	110.746
C2	C3	H13	110.746	C3	C2	H10	109.076
C3	C2	H11	109.076	C3	C4	C5	116.319
C3	C4	O6	122.159	C4	C3	H12	107.650
C4	C3	H13	107.650	C4	C5	H14	109.952
C4	C5	H15	110.413	C4	C5	H16	110.413
C5	C4	O6	121.522	H7	C1	H8	107.566
H7	C1	H9	107.566	H8	C1	H9	107.543
H10	C2	H11	105.684	H12	C3	H13	104.832
H14	C5	H15	109.553	H14	C5	H16	109.553
H15	C5	H16	106.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.345
2	C	-0.182
3	C	-0.222
4	C	0.173
5	C	-0.382
6	O	-0.276
7	H	0.128
8	H	0.105
9	H	0.105
10	H	0.119
11	H	0.119
12	H	0.123
13	H	0.123
14	H	0.153
15	H	0.129
16	H	0.129

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

	x	y	z	Total
	0.711	2.735	0.000	2.826
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.888	1.501	0.000
y	1.501	-45.057	0.000
z	0.000	0.000	-37.558

Traceless
	x	y	z
x	5.420	1.501	0.000
y	1.501	-8.334	0.000
z	0.000	0.000	2.914

Polar
3z²-r²	5.829
x²-y²	9.169
xy	1.501
xz	0.000
yz	0.000

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

	x	y	z
x	10.657	-0.347	0.000
y	-0.347	9.605	0.000
z	0.000	0.000	7.644

<r²> (average value of r²) Å²

<r²>	229.445
(<r²>)^1/2	15.147

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-271.885000
Energy at 298.15K	-271.895443
HF Energy	-271.885000
Nuclear repulsion energy	235.595608

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3033	10.84
2	A	3093	2986	51.52
3	A	3093	2986	55.61
4	A	3090	2984	2.59
5	A	3067	2961	2.42
6	A	3047	2942	17.63
7	A	3034	2929	6.26
8	A	3027	2922	9.07
9	A	3023	2919	27.21
10	A	3002	2898	13.51
11	A	1785	1723	159.13
12	A	1512	1459	7.72
13	A	1504	1452	7.22
14	A	1495	1444	2.73
15	A	1481	1429	11.84
16	A	1471	1420	19.01
17	A	1456	1406	6.21
18	A	1421	1372	1.46
19	A	1401	1353	35.72
20	A	1391	1343	27.80
21	A	1334	1287	5.10
22	A	1326	1280	14.34
23	A	1257	1214	0.03
24	A	1183	1142	70.82
25	A	1145	1105	0.82
26	A	1129	1090	0.05
27	A	1047	1011	0.14
28	A	984	950	1.04
29	A	966	932	6.40
30	A	905	874	11.37
31	A	841	812	1.12
32	A	820	792	1.41
33	A	729	704	3.34
34	A	597	577	10.46
35	A	480	463	0.40
36	A	397	383	1.18
37	A	340	328	2.23
38	A	241	233	0.03
39	A	175	169	4.90
40	A	94	91	0.68
41	A	86	83	0.22
42	A	50	48	0.67

Unscaled Zero Point Vibrational Energy (zpe) 30830.0 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 29763.3 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 B3LYP/TZVP

A	B	C
0.27871	0.05945	0.05087

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.730	-0.289	-0.059
C2	-1.405	0.431	0.112
C3	-0.227	-0.526	0.004
C4	1.128	0.150	-0.058
C5	2.313	-0.782	0.022
O6	1.272	1.355	-0.041
H7	-3.548	0.421	-0.220
H8	-2.712	-0.969	-0.919
H9	-2.984	-0.887	0.825
H10	-1.305	1.228	-0.642
H11	-1.377	0.943	1.089
H12	-0.222	-1.227	0.857
H13	-0.333	-1.158	-0.896
H14	3.226	-0.258	0.320
H15	2.121	-1.583	0.745
H16	2.491	-1.256	-0.951

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5181	2.5148	3.8835	5.0681	4.3271	1.0954	1.0966	1.0965	2.1619	2.1598	2.8302	2.6837	5.9686	5.0853	5.3848
C2	1.5181		1.5211	2.5545	3.9121	2.8363	2.1688	2.1756	2.1767	1.1020	1.1026	2.1688	2.1661	4.6868	4.1101	4.3770
C3	2.5148	1.5211		1.5160	2.5535	2.4060	3.4605	2.6876	2.8988	2.1575	2.1576	1.1044	1.1052	3.4784	2.6805	2.9726
C4	3.8835	2.5545	1.5160		1.5098	1.2140	4.6871	4.0919	4.3319	2.7248	2.8673	2.1347	2.1331	2.1704	2.1530	2.1523
C5	5.0681	3.9121	2.5535	1.5098		2.3785	5.9885	5.1161	5.3586	4.1922	4.2110	2.7058	2.8262	1.0943	1.0960	1.0966
O6	4.3271	2.8363	2.4060	1.2140	2.3785		4.9132	4.6956	4.8880	2.6494	2.9097	3.1159	3.1027	2.5597	3.1582	3.0223
H7	1.0954	2.1688	3.4605	4.6871	5.9885	4.9132		1.7667	1.7667	2.4208	2.5878	3.8654	3.6454	6.8298	6.0905	6.3107
H8	1.0966	2.1756	2.6876	4.0919	5.1161	4.6956	1.7667		1.7667	2.6237	3.0770	3.0697	2.3866	6.1079	5.1491	5.2116
H9	1.0965	2.1767	2.8988	4.3319	5.3586	4.8880	1.7667	1.7667		3.0731	2.4493	2.7831	3.1719	6.2624	5.1532	5.7678
H10	2.1619	1.1020	2.1575	2.7248	4.1922	2.6494	2.4208	2.6237	3.0731		1.7557	3.0739	2.5892	4.8649	4.6442	4.5476
H11	2.1598	1.1026	2.1576	2.8673	4.2110	2.9097	2.5878	3.0770	2.4493	1.7557		2.4692	3.0731	4.8193	4.3287	4.8950
H12	2.8302	2.1688	1.1044	2.1347	2.7058	3.1159	3.8654	3.0697	2.7831	3.0739	2.4692		1.7578	3.6219	2.3728	3.2603
H13	2.6837	2.1661	1.1052	2.1331	2.8262	3.1027	3.6454	2.3866	3.1719	2.5892	3.0731	1.7578		3.8677	2.9835	2.8268
H14	5.9686	4.6868	3.4784	2.1704	1.0943	2.5597	6.8298	6.1079	6.2624	4.8649	4.8193	3.6219	3.8677		1.7769	1.7751
H15	5.0853	4.1101	2.6805	2.1530	1.0960	3.1582	6.0905	5.1491	5.1532	4.6442	4.3287	2.3728	2.9835	1.7769		1.7666
H16	5.3848	4.3770	2.9726	2.1523	1.0966	3.0223	6.3107	5.2116	5.7678	4.5476	4.8950	3.2603	2.8268	1.7751	1.7666

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	111.676	C1	C2	H10	110.185
C1	C2	H11	109.993	C2	C1	H7	111.136
C2	C1	H8	111.607	C2	C1	H9	111.707
C2	C3	C4	114.509	C2	C3	H12	110.384
C2	C3	H13	110.119	C3	C2	H10	109.630
C3	C2	H11	109.607	C3	C4	C5	115.108
C3	C4	O6	123.224	C4	C3	H12	108.076
C4	C3	H13	107.910	C4	C5	H14	111.923
C4	C5	H15	110.418	C4	C5	H16	110.329
C5	C4	O6	121.295	H7	C1	H8	107.405
H7	C1	H9	107.418	H8	C1	H9	107.337
H10	C2	H11	105.568	H12	C3	H13	105.412
H14	C5	H15	108.434	H14	C5	H16	108.234
H15	C5	H16	107.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.344
2	C	-0.185
3	C	-0.229
4	C	0.181
5	C	-0.391
6	O	-0.277
7	H	0.127
8	H	0.106
9	H	0.105
10	H	0.122
11	H	0.116
12	H	0.123
13	H	0.130
14	H	0.152
15	H	0.139
16	H	0.125

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

	x	y	z	Total
	-0.429	-2.789	0.050	2.822
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.367	-4.353	0.147
y	-4.353	-42.575	0.007
z	0.147	0.007	-37.542

Traceless
	x	y	z
x	1.691	-4.353	0.147
y	-4.353	-4.621	0.007
z	0.147	0.007	2.929

Polar
3z²-r²	5.858
x²-y²	4.208
xy	-4.353
xz	0.147
yz	0.007

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

	x	y	z
x	10.777	-0.138	0.049
y	-0.138	9.492	-0.010
z	0.049	-0.010	7.657

<r²> (average value of r²) Å²

<r²>	229.404
(<r²>)^1/2	15.146

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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