CCCBDB calculation results Page

using model chemistry: PBEPBE/6-31G(2df,p)

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 PBEPBE/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-271.442849
Energy at 298.15K	-271.453093
Nuclear repulsion energy	234.595464

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	3068	9.03
2	A	3053	3021	30.19
3	A	3046	3015	52.06
4	A	3046	3014	1.67
5	A	3020	2989	0.34
6	A	2989	2959	18.81
7	A	2977	2946	4.25
8	A	2972	2942	7.01
9	A	2968	2937	25.71
10	A	2943	2912	14.30
11	A	1751	1733	119.05
12	A	1457	1442	3.87
13	A	1450	1435	5.33
14	A	1434	1419	3.09
15	A	1426	1411	9.27
16	A	1414	1399	14.93
17	A	1394	1380	2.61
18	A	1361	1347	0.89
19	A	1341	1327	40.91
20	A	1324	1310	30.41
21	A	1278	1265	0.10
22	A	1272	1259	16.07
23	A	1206	1193	0.00
24	A	1143	1132	65.84
25	A	1099	1087	0.38
26	A	1097	1086	1.19
27	A	1041	1030	0.18
28	A	937	927	1.00
29	A	925	915	3.44
30	A	888	879	12.80
31	A	800	792	1.01
32	A	799	791	2.48
33	A	697	690	3.99
34	A	575	569	9.28
35	A	464	459	0.02
36	A	379	375	1.17
37	A	330	326	2.51
38	A	242	240	0.05
39	A	167	165	4.38
40	A	112	110	0.05
41	A	87	86	0.41
42	A	30	30	0.59

Unscaled Zero Point Vibrational Energy (zpe) 30015.3 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 29706.1 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 PBEPBE/6-31G(2df,p)

A	B	C
0.27566	0.05929	0.05063

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.762	-0.291	-0.001
C2	-1.409	0.426	0.003
C3	-0.224	-0.541	-0.002
C4	1.139	0.147	-0.001
C5	2.354	-0.770	0.001
O6	1.249	1.363	-0.002
H7	-3.596	0.430	0.003
H8	-2.877	-0.929	-0.893
H9	-2.877	-0.939	0.885
H10	-1.326	1.096	-0.870
H11	-1.326	1.086	0.884
H12	-0.264	-1.224	0.870
H13	-0.265	-1.216	-0.880
H14	3.275	-0.172	-0.006
H15	2.343	-1.423	0.891
H16	2.337	-1.437	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5313	2.5497	3.9250	5.1383	4.3378	1.1017	1.1035	1.1035	2.1769	2.1768	2.8054	2.8040	6.0378	5.3040	5.2993
C2	1.5313		1.5291	2.5627	3.9485	2.8174	2.1869	2.1905	2.1906	1.1033	1.1033	2.1879	2.1875	4.7216	4.2757	4.2756
C3	2.5497	1.5291		1.5269	2.5887	2.4069	3.5081	2.8254	2.8255	2.1550	2.1552	1.1084	1.1085	3.5186	2.8575	2.8516
C4	3.9250	2.5627	1.5269		1.5226	1.2205	4.7428	4.2524	4.2537	2.7801	2.7821	2.1460	2.1452	2.1598	2.1703	2.1713
C5	5.1383	3.9485	2.5887	1.5226		2.4022	6.0695	5.3097	5.3082	4.2168	4.2151	2.7950	2.7995	1.0981	1.1035	1.1035
O6	4.3378	2.8174	2.4069	1.2205	2.4022		4.9334	4.8032	4.8071	2.7300	2.7368	3.1206	3.1164	2.5417	3.1231	3.1291
H7	1.1017	2.1869	3.5081	4.7428	6.0695	4.9334		1.7792	1.7792	2.5216	2.5214	3.8195	3.8183	6.8968	6.2835	6.2816
H8	1.1035	2.1905	2.8254	4.2524	5.3097	4.8032	1.7792		1.7779	2.5509	3.1025	3.1665	2.6278	6.2618	5.5385	5.2392
H9	1.1035	2.1906	2.8255	4.2537	5.3082	4.8071	1.7792	1.7779		3.1026	2.5509	2.6294	3.1647	6.2635	5.2424	5.5268
H10	2.1769	1.1033	2.1550	2.7801	4.2168	2.7300	2.5216	2.5509	3.1026		1.7541	3.0881	2.5431	4.8496	4.7856	4.4534
H11	2.1768	1.1033	2.1552	2.7821	4.2151	2.7368	2.5214	3.1025	2.5509	1.7541		2.5428	3.0880	4.8520	4.4446	4.7842
H12	2.8054	2.1879	1.1084	2.1460	2.7950	3.1206	3.8195	3.1665	2.6294	3.0881	2.5428		1.7501	3.7940	2.6138	3.1403
H13	2.8040	2.1875	1.1085	2.1452	2.7995	3.1164	3.8183	2.6278	3.1647	2.5431	3.0880	1.7501		3.7930	3.1594	2.6119
H14	6.0378	4.7216	3.5186	2.1598	1.0981	2.5417	6.8968	6.2618	6.2635	4.8496	4.8520	3.7940	3.7930		1.7996	1.8001
H15	5.3040	4.2757	2.8575	2.1703	1.1035	3.1231	6.2835	5.5385	5.2424	4.7856	4.4446	2.6138	3.1594	1.7996		1.7685
H16	5.2993	4.2756	2.8516	2.1713	1.1035	3.1291	6.2816	5.2392	5.5268	4.4534	4.7842	3.1403	2.6119	1.8001	1.7685

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	112.838	C1	C2	H10	110.385
C1	C2	H11	110.372	C2	C1	H7	111.270
C2	C1	H8	111.444	C2	C1	H9	111.449
C2	C3	C4	113.981	C2	C3	H12	111.096
C2	C3	H13	111.064	C3	C2	H10	108.823
C3	C2	H11	108.834	C3	C4	C5	116.179
C3	C4	O6	121.944	C4	C3	H12	107.986
C4	C3	H13	107.926	C4	C5	H14	109.941
C4	C5	H15	110.449	C4	C5	H16	110.533
C5	C4	O6	121.877	H7	C1	H8	107.569
H7	C1	H9	107.568	H8	C1	H9	107.329
H10	C2	H11	105.296	H12	C3	H13	104.268
H14	C5	H15	109.650	H14	C5	H16	109.702
H15	C5	H16	106.506

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.421
2	C	-0.184
3	C	-0.304
4	C	0.358
5	C	-0.506
6	O	-0.266
7	H	0.128
8	H	0.123
9	H	0.123
10	H	0.124
11	H	0.123
12	H	0.127
13	H	0.127
14	H	0.151
15	H	0.148
16	H	0.147

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

	x	y	z	Total
	-0.300	-2.441	0.003	2.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.332	-3.671	0.007
y	-3.671	-40.699	0.001
z	0.007	0.001	-36.651

Traceless
	x	y	z
x	1.343	-3.671	0.007
y	-3.671	-3.708	0.001
z	0.007	0.001	2.365

Polar
3z²-r²	4.730
x²-y²	3.367
xy	-3.671
xz	0.007
yz	0.001

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

	x	y	z
x	10.537	-0.175	0.002
y	-0.175	8.789	-0.000
z	0.002	-0.000	7.072

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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