CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-50.170255
Energy at 298.15K	-50.180662
Nuclear repulsion energy	130.221503

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3066	29.31
2	A	3129	3030	127.46
3	A	3116	3017	75.20
4	A	3115	3016	4.59
5	A	3113	3014	44.61
6	A	3078	2981	7.75
7	A	3042	2946	12.44
8	A	3039	2943	55.66
9	A	3035	2939	4.07
10	A	3028	2932	45.15
11	A	1666	1613	143.23
12	A	1520	1472	13.79
13	A	1510	1462	10.13
14	A	1506	1459	2.92
15	A	1496	1449	19.90
16	A	1485	1438	6.06
17	A	1477	1430	19.59
18	A	1428	1383	6.89
19	A	1414	1370	47.07
20	A	1376	1332	8.10
21	A	1323	1281	7.51
22	A	1307	1266	14.05
23	A	1282	1242	46.87
24	A	1232	1193	26.66
25	A	1130	1094	5.92
26	A	1119	1084	7.73
27	A	1055	1021	1.26
28	A	1022	990	2.86
29	A	982	951	2.93
30	A	910	882	1.43
31	A	868	841	2.47
32	A	793	768	1.91
33	A	753	729	5.49
34	A	575	557	1.66
35	A	518	502	15.22
36	A	400	387	2.35
37	A	316	306	0.37
38	A	236	228	0.02
39	A	187	181	0.80
40	A	116	112	0.76
41	A	93	90	1.06
42	A	14	13	2.87

Unscaled Zero Point Vibrational Energy (zpe) 30984.0 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 30004.9 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/CEP-31G

A	B	C
0.23317	0.05924	0.05180

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.795	-0.300	-0.004
C2	-1.431	0.446	0.038
C3	-0.234	-0.540	-0.032
C4	1.152	0.136	-0.011
C5	2.377	-0.795	0.020
O6	1.285	1.389	-0.017
H7	-3.637	0.412	0.048
H8	-2.903	-0.884	-0.938
H9	-2.894	-1.003	0.845
H10	-1.360	1.162	-0.799
H11	-1.354	1.046	0.961
H12	-0.276	-1.265	0.805
H13	-0.294	-1.154	-0.954
H14	3.300	-0.204	-0.067
H15	2.396	-1.363	0.968
H16	2.328	-1.533	-0.801

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5553	2.5719	3.9714	5.1957	4.4158	1.1042	1.1061	1.1061	2.1970	2.1962	2.8165	2.8082	6.0963	5.3870	5.3286
C2	1.5553		1.5521	2.6024	4.0053	2.8755	2.2066	2.2106	2.2113	1.1035	1.1041	2.2026	2.1990	4.7769	4.3340	4.3296
C3	2.5719	1.5521		1.5431	2.6245	2.4557	3.5344	2.8393	2.8385	2.1801	2.1809	1.1082	1.1091	3.5508	2.9319	2.8532
C4	3.9714	2.6024	1.5431		1.5389	1.2600	4.7980	4.2833	4.2901	2.8260	2.8380	2.1612	2.1549	2.1754	2.1803	2.1886
C5	5.1957	4.0053	2.6245	1.5389		2.4425	6.1344	5.3673	5.3396	4.2975	4.2657	2.8064	2.8653	1.0996	1.1056	1.1046
O6	4.4158	2.8755	2.4557	1.2600	2.4425		5.0186	4.8531	4.8916	2.7676	2.8347	3.1872	3.1361	2.5697	3.1275	3.1999
H7	1.1042	2.2066	3.5344	4.7980	6.1344	5.0186		1.7853	1.7854	2.5422	2.5403	3.8323	3.8253	6.9658	6.3559	6.3309
H8	1.1061	2.2106	2.8393	4.2833	5.3673	4.8531	1.7853		1.7865	2.5657	3.1197	3.1762	2.6236	6.3011	5.6519	5.2728
H9	1.1061	2.2113	2.8385	4.2901	5.3396	4.8916	1.7854	1.7865		3.1205	2.5664	2.6320	3.1655	6.3121	5.3040	5.5006
H10	2.1970	1.1035	2.1801	2.8260	4.2975	2.7676	2.5422	2.5657	3.1205		1.7636	3.1049	2.5541	4.9116	4.8588	4.5675
H11	2.1962	1.1041	2.1809	2.8380	4.2657	2.8347	2.5403	3.1197	2.5664	1.7636		2.5556	3.1035	4.9275	4.4572	4.8279
H12	2.8165	2.2026	1.1082	2.1612	2.8064	3.1872	3.8323	3.1762	2.6320	3.1049	2.5556		1.7627	3.8309	2.6785	3.0706
H13	2.8082	2.1990	1.1091	2.1549	2.8653	3.1361	3.8253	2.6236	3.1655	2.5541	3.1035	1.7627		3.8216	3.3123	2.6530
H14	6.0963	4.7769	3.5508	2.1754	1.0996	2.5697	6.9658	6.3011	6.3121	4.9116	4.9275	3.8309	3.8216		1.7981	1.8028
H15	5.3870	4.3340	2.9319	2.1803	1.1056	3.1275	6.3559	5.6519	5.3040	4.8588	4.4572	2.6785	3.3123	1.7981		1.7783
H16	5.3286	4.3296	2.8532	2.1886	1.1046	3.1999	6.3309	5.2728	5.5006	4.5675	4.8279	3.0706	2.6530	1.8028	1.7783

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	111.722	C1	C2	H10	110.291
C1	C2	H11	110.194	C2	C1	H7	111.001
C2	C1	H8	111.205	C2	C1	H9	111.258
C2	C3	C4	114.444	C2	C3	H12	110.666
C2	C3	H13	110.340	C3	C2	H10	109.196
C3	C2	H11	109.221	C3	C4	C5	116.758
C3	C4	O6	122.023	C4	C3	H12	108.077
C4	C3	H13	107.554	C4	C5	H14	109.955
C4	C5	H15	109.986	C4	C5	H16	110.701
C5	C4	O6	121.219	H7	C1	H8	107.743
H7	C1	H9	107.755	H8	C1	H9	107.713
H10	C2	H11	106.050	H12	C3	H13	105.306
H14	C5	H15	109.249	H14	C5	H16	109.752
H15	C5	H16	107.146

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.410
2	H	0.127
3	H	0.134
4	H	0.172
5	C	-0.245
6	H	0.118
7	H	0.149
8	C	-0.173
9	H	0.157
10	C	-0.427
11	H	0.197
12	H	0.149
13	C	-0.162
14	O	-0.078
15	H	0.135
16	H	0.156

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

	x	y	z	Total
	2.167	2.759	0.836	3.607
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.103	-6.093	-1.714
y	-6.093	-40.739	-0.891
z	-1.714	-0.891	-37.207

Traceless
	x	y	z
x	-3.130	-6.093	-1.714
y	-6.093	-1.084	-0.891
z	-1.714	-0.891	4.214

Polar
3z²-r²	8.429
x²-y²	-1.364
xy	-6.093
xz	-1.714
yz	-0.891

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

	x	y	z
x	9.605	0.385	0.224
y	0.385	8.188	0.218
z	0.224	0.218	6.704

<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: B3LYP/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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