CCCBDB calculation results Page

using model chemistry: B3PW91/cc-pVTZ

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 B3PW91/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-271.781436
Energy at 298.15K	-271.791822
Nuclear repulsion energy	236.385279

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3034	9.47
2	A	3105	2986	34.60
3	A	3103	2984	45.14
4	A	3102	2983	16.16
5	A	3077	2959	0.41
6	A	3053	2936	17.32
7	A	3040	2924	4.89
8	A	3037	2920	6.82
9	A	3028	2912	28.00
10	A	3011	2896	14.43
11	A	1804	1734	155.13
12	A	1501	1443	7.00
13	A	1494	1437	6.84
14	A	1484	1427	2.44
15	A	1470	1414	10.83
16	A	1459	1403	20.84
17	A	1441	1386	3.36
18	A	1409	1354	2.04
19	A	1397	1344	45.49
20	A	1377	1324	32.98
21	A	1323	1272	4.90
22	A	1321	1270	12.61
23	A	1249	1201	0.03
24	A	1183	1138	62.14
25	A	1138	1094	1.00
26	A	1132	1088	0.07
27	A	1061	1021	0.11
28	A	974	936	0.98
29	A	958	921	4.13
30	A	912	877	11.46
31	A	829	797	0.96
32	A	827	795	1.74
33	A	720	692	4.16
34	A	597	574	11.57
35	A	477	459	0.02
36	A	393	378	1.27
37	A	338	325	2.57
38	A	244	234	0.04
39	A	172	165	4.88
40	A	104	100	0.02
41	A	88	85	0.86
42	A	17	16	0.42

Unscaled Zero Point Vibrational Energy (zpe) 30800.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 29617.3 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 B3PW91/cc-pVTZ

A	B	C
0.28060	0.05999	0.05128

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.745	-0.292	-0.002
C2	-1.404	0.429	0.018
C3	-0.224	-0.529	-0.015
C4	1.132	0.145	-0.006
C5	2.335	-0.769	0.009
O6	1.252	1.348	-0.008
H7	-3.574	0.418	0.022
H8	-2.858	-0.900	-0.903
H9	-2.855	-0.956	0.858
H10	-1.329	1.112	-0.830
H11	-1.327	1.057	0.908
H12	-0.259	-1.224	0.833
H13	-0.268	-1.171	-0.903
H14	3.248	-0.182	-0.045
H15	2.339	-1.368	0.924
H16	2.296	-1.472	-0.827

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5223	2.5315	3.9014	5.1016	4.3198	1.0914	1.0930	1.0930	2.1588	2.1583	2.7827	2.7785	5.9940	5.2782	5.2418
C2	1.5223		1.5193	2.5518	3.9254	2.8103	2.1701	2.1747	2.1750	1.0921	1.0924	2.1693	2.1675	4.6922	4.2491	4.2437
C3	2.5315	1.5193		1.5146	2.5702	2.3875	3.4807	2.8043	2.8044	2.1401	2.1406	1.0970	1.0973	3.4899	2.8557	2.8105
C4	3.9014	2.5518	1.5146		1.5104	1.2088	4.7139	4.2214	4.2256	2.7706	2.7775	2.1248	2.1209	2.1414	2.1466	2.1543
C5	5.1016	3.9254	2.5702	1.5104		2.3778	6.0263	5.2737	5.2617	4.2035	4.1894	2.7595	2.7867	1.0876	1.0932	1.0926
O6	4.3198	2.8103	2.3875	1.2088	2.3778		4.9146	4.7693	4.7881	2.7194	2.7521	3.0996	3.0752	2.5151	3.0697	3.1157
H7	1.0914	2.1701	3.4807	4.7139	6.0263	4.9146		1.7619	1.7619	2.4992	2.4984	3.7865	3.7828	6.8485	6.2419	6.2240
H8	1.0930	2.1747	2.8043	4.2214	5.2737	4.7693	1.7619		1.7624	2.5283	3.0750	3.1419	2.6045	6.2081	5.5287	5.1858
H9	1.0930	2.1750	2.8044	4.2256	5.2617	4.7881	1.7619	1.7624		3.0755	2.5283	2.6093	3.1370	6.2179	5.2105	5.4436
H10	2.1588	1.0921	2.1401	2.7706	4.2035	2.7194	2.4992	2.5283	3.0755		1.7391	3.0613	2.5196	4.8215	4.7629	4.4516
H11	2.1583	1.0924	2.1406	2.7775	4.1894	2.7521	2.4984	3.0750	2.5283	1.7391		2.5202	3.0608	4.8347	4.3954	4.7464
H12	2.7827	2.1693	1.0970	2.1248	2.7595	3.0996	3.7865	3.1419	2.6093	3.0613	2.5202		1.7366	3.7630	2.6040	3.0570
H13	2.7785	2.1675	1.0973	2.1209	2.7867	3.0752	3.7828	2.6045	3.1370	2.5196	3.0608	1.7366		3.7522	3.1892	2.5820
H14	5.9940	4.6922	3.4899	2.1414	1.0876	2.5151	6.8485	6.2081	6.2179	4.8215	4.8347	3.7630	3.7522		1.7805	1.7842
H15	5.2782	4.2491	2.8557	2.1466	1.0932	3.0697	6.2419	5.5287	5.2105	4.7629	4.3954	2.6040	3.1892	1.7805		1.7547
H16	5.2418	4.2437	2.8105	2.1543	1.0926	3.1157	6.2240	5.1858	5.4436	4.4516	4.7464	3.0570	2.5820	1.7842	1.7547

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	112.668	C1	C2	H10	110.235
C1	C2	H11	110.182	C2	C1	H7	111.184
C2	C1	H8	111.452	C2	C1	H9	111.477
C2	C3	C4	114.515	C2	C3	H12	110.988
C2	C3	H13	110.832	C3	C2	H10	108.971
C3	C2	H11	109.001	C3	C4	C5	116.349
C3	C4	O6	122.087	C4	C3	H12	107.827
C4	C3	H13	107.507	C4	C5	H14	109.956
C4	C5	H15	110.036	C4	C5	H16	110.682
C5	C4	O6	121.564	H7	C1	H8	107.532
H7	C1	H9	107.533	H8	C1	H9	107.454
H10	C2	H11	105.523	H12	C3	H13	104.630
H14	C5	H15	109.470	H14	C5	H16	109.847
H15	C5	H16	106.794

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.284
2	H	0.084
3	H	0.084
4	H	0.097
5	C	-0.149
6	H	0.096
7	H	0.097
8	C	-0.174
9	H	0.094
10	C	-0.268
11	H	0.110
12	H	0.094
13	C	0.197
14	O	-0.268
15	H	0.093
16	H	0.096

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

	x	y	z	Total
	0.380	-2.683	0.011	2.710
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.693	4.124	-0.029
y	4.124	-41.530	0.002
z	-0.029	0.002	-36.964

Traceless
	x	y	z
x	1.554	4.124	-0.029
y	4.124	-4.202	0.002
z	-0.029	0.002	2.647

Polar
3z²-r²	5.295
x²-y²	3.837
xy	4.124
xz	-0.029
yz	0.002

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

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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