CCCBDB calculation results Page

using model chemistry: HF/6-311G**

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 HF/6-311G**

Rotational Constants (cm^-1) from geometry optimized at HF/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-270.102203
Energy at 298.15K	-270.113006
Nuclear repulsion energy	236.945372

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	2979	18.56
2	A	3233	2937	101.68
3	A	3227	2932	8.69
4	A	3222	2927	63.45
5	A	3199	2906	12.78
6	A	3187	2895	15.30
7	A	3172	2882	16.07
8	A	3170	2880	9.05
9	A	3154	2866	40.64
10	A	3147	2859	12.73
11	A	1993	1810	221.05
12	A	1626	1477	5.84
13	A	1616	1468	5.90
14	A	1608	1461	1.66
15	A	1597	1451	10.83
16	A	1586	1441	19.82
17	A	1577	1433	0.78
18	A	1549	1407	34.96
19	A	1535	1395	14.30
20	A	1515	1377	13.93
21	A	1440	1308	8.93
22	A	1434	1303	1.27
23	A	1359	1235	0.04
24	A	1282	1165	67.43
25	A	1246	1132	0.86
26	A	1215	1104	0.31
27	A	1113	1011	0.37
28	A	1061	964	1.16
29	A	1043	948	6.44
30	A	964	876	6.22
31	A	904	821	0.25
32	A	888	807	0.03
33	A	781	710	2.85
34	A	641	582	20.85
35	A	518	471	1.29
36	A	421	382	1.28
37	A	362	329	3.55
38	A	262	238	0.03
39	A	187	170	5.20
40	A	108	98	0.03
41	A	103	93	1.21
42	A	37	34	0.41

Unscaled Zero Point Vibrational Energy (zpe) 32780.1 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 29780.7 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/6-311G**

A	B	C
0.28468	0.05981	0.05129

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.749	-0.294	-0.002
C2	-1.405	0.432	0.039
C3	-0.223	-0.528	-0.038
C4	1.134	0.150	-0.013
C5	2.340	-0.764	0.023
O6	1.252	1.332	-0.018
H7	-3.572	0.412	0.056
H8	-2.865	-0.861	-0.922
H9	-2.851	-0.988	0.829
H10	-1.342	1.140	-0.780
H11	-1.330	1.017	0.950
H12	-0.254	-1.248	0.780
H13	-0.272	-1.123	-0.950
H14	3.244	-0.181	-0.091
H15	2.369	-1.290	0.974
H16	2.281	-1.513	-0.761

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5275	2.5370	3.9084	5.1111	4.3184	1.0856	1.0873	1.0873	2.1547	2.1541	2.7831	2.7794	5.9945	5.3049	5.2311
C2	1.5275		1.5249	2.5555	3.9319	2.8060	2.1668	2.1735	2.1741	1.0849	1.0857	2.1666	2.1638	4.6910	4.2528	4.2439
C3	2.5370	1.5249		1.5177	2.5750	2.3742	3.4797	2.8053	2.8046	2.1414	2.1424	1.0896	1.0900	3.4846	2.8853	2.7862
C4	3.9084	2.5555	1.5177		1.5142	1.1874	4.7138	4.2235	4.2286	2.7741	2.7837	2.1238	2.1157	2.1369	2.1391	2.1543
C5	5.1111	3.9319	2.5750	1.5142		2.3623	6.0283	5.2910	5.2578	4.2222	4.1834	2.7454	2.8105	1.0813	1.0870	1.0859
O6	4.3184	2.8060	2.3742	1.1874	2.3623		4.9112	4.7508	4.7881	2.7095	2.7746	3.0916	3.0362	2.5024	3.0181	3.1152
H7	1.0856	2.1668	3.4797	4.7138	6.0283	4.9112		1.7542	1.7543	2.4908	2.4890	3.7798	3.7765	6.8430	6.2481	6.2154
H8	1.0873	2.1735	2.8053	4.2235	5.2910	4.7508	1.7542		1.7559	2.5190	3.0643	3.1403	2.6063	6.2020	5.5833	5.1893
H9	1.0873	2.1741	2.8046	4.2286	5.2578	4.7881	1.7543	1.7559		3.0650	2.5196	2.6099	3.1359	6.2158	5.2305	5.3979
H10	2.1547	1.0849	2.1414	2.7741	4.2222	2.7095	2.4908	2.5190	3.0650		1.7344	3.0524	2.5097	4.8212	4.7700	4.4902
H11	2.1541	1.0857	2.1424	2.7837	4.1834	2.7746	2.4890	3.0643	2.5196	1.7344		2.5131	3.0517	4.8408	4.3597	4.7293
H12	2.7831	2.1666	1.0896	2.1238	2.7454	3.0916	3.7798	3.1403	2.6099	3.0524	2.5131		1.7344	3.7591	2.6309	2.9786
H13	2.7794	2.1638	1.0900	2.1157	2.8105	3.0362	3.7765	2.6063	3.1359	2.5097	3.0517	1.7344		3.7396	3.2717	2.5891
H14	5.9945	4.6910	3.4846	2.1369	1.0813	2.5024	6.8430	6.2020	6.2158	4.8212	4.8408	3.7591	3.7396		1.7689	1.7748
H15	5.3049	4.2528	2.8853	2.1391	1.0870	3.0181	6.2481	5.5833	5.2305	4.7700	4.3597	2.6309	3.2717	1.7689		1.7515
H16	5.2311	4.2439	2.7862	2.1543	1.0859	3.1152	6.2154	5.1893	5.3979	4.4902	4.7293	2.9786	2.5891	1.7748	1.7515

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	112.437	C1	C2	H10	109.981
C1	C2	H11	109.886	C2	C1	H7	110.904
C2	C1	H8	111.342	C2	C1	H9	111.386
C2	C3	C4	114.259	C2	C3	H12	110.831
C2	C3	H13	110.583	C3	C2	H10	109.110
C3	C2	H11	109.147	C3	C4	C5	116.276
C3	C4	O6	122.248	C4	C3	H12	107.962
C4	C3	H13	107.314	C4	C5	H14	109.711
C4	C5	H15	109.552	C4	C5	H16	110.823
C5	C4	O6	121.475	H7	C1	H8	107.668
H7	C1	H9	107.669	H8	C1	H9	107.694
H10	C2	H11	106.073	H12	C3	H13	105.449
H14	C5	H15	109.338	H14	C5	H16	109.953
H15	C5	H16	107.424

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.236
2	C	-0.176
3	C	-0.254
4	C	0.293
5	C	-0.265
6	O	-0.405
7	H	0.097
8	H	0.084
9	H	0.083
10	H	0.106
11	H	0.102
12	H	0.111
13	H	0.116
14	H	0.127
15	H	0.113
16	H	0.106

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

	x	y	z	Total
	-0.381	-2.887	0.027	2.912
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.176	-4.396	0.079
y	-4.396	-42.435	0.009
z	0.079	0.009	-37.268

Traceless
	x	y	z
x	1.675	-4.396	0.079
y	-4.396	-4.712	0.009
z	0.079	0.009	3.037

Polar
3z²-r²	6.074
x²-y²	4.258
xy	-4.396
xz	0.079
yz	0.009

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

	x	y	z
x	9.318	-0.110	0.018
y	-0.110	8.407	-0.000
z	0.018	-0.000	6.870

<r²> (average value of r²) Å²

<r²>	227.573
(<r²>)^1/2	15.086

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

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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