CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/6-31G

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

Geometric Data calculated at BLYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-271.577449
Energy at 298.15K
Nuclear repulsion energy	232.186326

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 BLYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G

A	B	C
0.26930	0.05805	0.04953

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.791	-0.293	-0.002
C2	-1.424	0.433	0.016
C3	-0.227	-0.546	-0.013
C4	1.149	0.135	-0.005
C5	2.374	-0.782	0.008
O6	1.270	1.384	-0.007
H7	-3.624	0.431	0.020
H8	-2.907	-0.910	-0.912
H9	-2.905	-0.961	0.871
H10	-1.347	1.120	-0.845
H11	-1.346	1.070	0.916
H12	-0.273	-1.244	0.849
H13	-0.281	-1.197	-0.911
H14	3.292	-0.179	-0.038
H15	2.388	-1.396	0.928
H16	2.350	-1.484	-0.845

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5481	2.5764	3.9638	5.1886	4.3944	1.1035	1.1052	1.1052	2.1894	2.1888	2.8232	2.8184	6.0842	5.3765	5.3446
C2	1.5481		1.5465	2.5908	3.9881	2.8576	2.1995	2.2058	2.2060	1.1046	1.1048	2.1977	2.1963	4.7559	4.3253	4.3202
C3	2.5764	1.5465		1.5357	2.6124	2.4429	3.5341	2.8500	2.8502	2.1732	2.1737	1.1100	1.1104	3.5383	2.9066	2.8665
C4	3.9638	2.5908	1.5357		1.5302	1.2552	4.7823	4.2861	4.2901	2.8126	2.8192	2.1567	2.1543	2.1656	2.1787	2.1837
C5	5.1886	3.9881	2.6124	1.5302		2.4314	6.1194	5.3626	5.3521	4.2660	4.2536	2.8153	2.8405	1.0990	1.1057	1.1051
O6	4.3944	2.8576	2.4429	1.2552	2.4314		4.9861	4.8513	4.8687	2.7611	2.7918	3.1654	3.1443	2.5556	3.1386	3.1771
H7	1.1035	2.1995	3.5341	4.7823	6.1194	4.9861		1.7830	1.7830	2.5306	2.5299	3.8367	3.8326	6.9426	6.3484	6.3327
H8	1.1052	2.2058	2.8500	4.2861	5.3626	4.8513	1.7830		1.7835	2.5616	3.1145	3.1863	2.6418	6.3030	5.6270	5.2894
H9	1.1052	2.2060	2.8502	4.2901	5.3521	4.8687	1.7830	1.7835		3.1149	2.5611	2.6473	3.1804	6.3116	5.3111	5.5530
H10	2.1894	1.1046	2.1732	2.8126	4.2660	2.7611	2.5306	2.5616	3.1149		1.7610	3.1004	2.5520	4.8849	4.8402	4.5230
H11	2.1888	1.1048	2.1737	2.8192	4.2536	2.7918	2.5299	3.1145	2.5611	1.7610		2.5514	3.1000	4.8966	4.4745	4.8255
H12	2.8232	2.1977	1.1100	2.1567	2.8153	3.1654	3.8367	3.1863	2.6473	3.1004	2.5514		1.7605	3.8244	2.6664	3.1318
H13	2.8184	2.1963	1.1104	2.1543	2.8405	3.1443	3.8326	2.6418	3.1804	2.5520	3.1000	1.7605		3.8163	3.2476	2.6480
H14	6.0842	4.7559	3.5383	2.1656	1.0990	2.5556	6.9426	6.3030	6.3116	4.8849	4.8966	3.8244	3.8163		1.7971	1.8000
H15	5.3765	4.3253	2.9066	2.1787	1.1057	3.1386	6.3484	5.6270	5.3111	4.8402	4.4745	2.6664	3.2476	1.7971		1.7759
H16	5.3446	4.3202	2.8665	2.1837	1.1051	3.1771	6.3327	5.2894	5.5530	4.5230	4.8255	3.1318	2.6480	1.8000	1.7759

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	112.721	C1	C2	H10	110.121
C1	C2	H11	110.064	C2	C1	H7	110.983
C2	C1	H8	111.378	C2	C1	H9	111.393
C2	C3	C4	114.403	C2	C3	H12	110.571
C2	C3	H13	110.438	C3	C2	H10	108.983
C3	C2	H11	109.006	C3	C4	C5	116.876
C3	C4	O6	121.839	C4	C3	H12	108.124
C4	C3	H13	107.923	C4	C5	H14	109.825
C4	C5	H15	110.462	C4	C5	H16	110.893
C5	C4	O6	121.285	H7	C1	H8	107.659
H7	C1	H9	107.659	H8	C1	H9	107.583
H10	C2	H11	105.694	H12	C3	H13	104.906
H14	C5	H15	109.201	H14	C5	H16	109.511
H15	C5	H16	106.891

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.372
2	H	0.116
3	H	0.116
4	H	0.121
5	C	-0.187
6	H	0.126
7	H	0.128
8	C	-0.280
9	H	0.133
10	C	-0.431
11	H	0.154
12	H	0.144
13	C	0.335
14	O	-0.381
15	H	0.132
16	H	0.146

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

	x	y	z	Total
	0.369	-2.797	0.011	2.822
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.583	4.232	-0.038
y	4.232	-41.853	0.014
z	-0.038	0.014	-37.233

Traceless
	x	y	z
x	1.960	4.232	-0.038
y	4.232	-4.445	0.014
z	-0.038	0.014	2.485

Polar
3z²-r²	4.970
x²-y²	4.270
xy	4.232
xz	-0.038
yz	0.014

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H10O (2-Pentanone)

using model chemistry: BLYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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