CCCBDB calculation results Page

using model chemistry: B3LYP/SDD

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/SDD

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

Geometric Data calculated at B3LYP/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-271.742751
Energy at 298.15K	-271.753236
Nuclear repulsion energy	233.563668

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3052	17.92
2	A	3135	3014	95.29
3	A	3128	3007	56.66
4	A	3124	3003	9.26
5	A	3121	3000	11.87
6	A	3088	2968	6.43
7	A	3046	2928	27.35
8	A	3044	2926	13.68
9	A	3036	2919	35.40
10	A	3033	2915	10.71
11	A	1687	1622	154.93
12	A	1531	1472	12.49
13	A	1521	1463	9.15
14	A	1520	1461	6.68
15	A	1507	1449	22.95
16	A	1494	1436	5.67
17	A	1492	1434	22.58
18	A	1438	1382	9.37
19	A	1420	1365	53.19
20	A	1386	1333	4.88
21	A	1329	1278	2.22
22	A	1317	1266	12.32
23	A	1287	1237	54.86
24	A	1245	1197	28.71
25	A	1141	1097	5.86
26	A	1129	1085	10.29
27	A	1066	1025	0.95
28	A	1023	983	3.23
29	A	987	949	2.95
30	A	921	886	2.14
31	A	877	843	2.72
32	A	793	762	2.69
33	A	763	733	5.78
34	A	575	552	2.13
35	A	519	499	15.00
36	A	410	394	2.24
37	A	321	308	0.32
38	A	233	224	0.01
39	A	187	180	0.90
40	A	121	116	0.58
41	A	81	78	0.98
42	A	47	45	3.02

Unscaled Zero Point Vibrational Energy (zpe) 31148.4 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 29942.9 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/SDD

A	B	C
0.23878	0.06018	0.05222

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.775	-0.292	-0.012
C2	-1.417	0.432	0.093
C3	-0.230	-0.534	-0.074
C4	1.144	0.136	-0.027
C5	2.353	-0.790	0.046
O6	1.278	1.378	-0.041
H7	-3.607	0.412	0.117
H8	-2.894	-0.775	-0.992
H9	-2.874	-1.070	0.758
H10	-1.347	1.220	-0.668
H11	-1.335	0.941	1.062
H12	-0.257	-1.325	0.693
H13	-0.304	-1.063	-1.040
H14	3.264	-0.242	-0.211
H15	2.455	-1.177	1.070
H16	2.234	-1.655	-0.619

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5423	2.5576	3.9421	5.1523	4.3832	1.0976	1.0991	1.0991	2.1806	2.1787	2.8113	2.7853	6.0427	5.4135	5.2271
C2	1.5423		1.5400	2.5809	3.9634	2.8591	2.1901	2.1940	2.1958	1.0971	1.0983	2.1896	2.1808	4.7394	4.3055	4.2657
C3	2.5576	1.5400		1.5289	2.5979	2.4350	3.5127	2.8284	2.8235	2.1631	2.1656	1.1019	1.1036	3.5087	2.9882	2.7613
C4	3.9421	2.5809	1.5289		1.5242	1.2496	4.7611	4.2503	4.2676	2.7914	2.8250	2.1482	2.1349	2.1616	2.1554	2.1784
C5	5.1523	3.9634	2.5979	1.5242		2.4212	6.0804	5.3487	5.2826	4.2708	4.1988	2.7417	2.8831	1.0936	1.0999	1.0973
O6	4.3832	2.8591	2.4350	1.2496	2.4212		4.9816	4.7898	4.8853	2.7032	2.8695	3.1939	3.0750	2.5692	3.0246	3.2321
H7	1.0976	2.1901	3.5127	4.7611	6.0804	4.9816		1.7737	1.7739	2.5247	2.5170	3.8175	3.7979	6.9101	6.3389	6.2401
H8	1.0991	2.1940	2.8284	4.2503	5.3487	4.7898	1.7737		1.7750	2.5450	3.0974	3.1772	2.6066	6.2305	5.7468	5.2171
H9	1.0991	2.1958	2.8235	4.2676	5.2826	4.8853	1.7739	1.7750		3.0997	2.5504	2.6300	3.1367	6.2690	5.3389	5.3231
H10	2.1806	1.0971	2.1631	2.7914	4.2708	2.7032	2.5247	2.5450	3.0997		1.7523	3.0850	2.5372	4.8593	4.8190	4.5931
H11	2.1787	1.0983	2.1656	2.8250	4.1988	2.8695	2.5170	3.0974	2.5504	1.7523		2.5368	3.0818	4.9168	4.3417	4.7230
H12	2.8113	2.1896	1.1019	2.1482	2.7417	3.1939	3.8175	3.1772	2.6300	3.0850	2.5368		1.7531	3.7932	2.7422	2.8350
H13	2.7853	2.1808	1.1036	2.1349	2.8831	3.0750	3.7979	2.6066	3.1367	2.5372	3.0818	1.7531		3.7540	3.4753	2.6405
H14	6.0427	4.7394	3.5087	2.1616	1.0936	2.5692	6.9101	6.2305	6.2690	4.8593	4.9168	3.7932	3.7540		1.7803	1.7948
H15	5.4135	4.3055	2.9882	2.1554	1.0999	3.0246	6.3389	5.7468	5.3389	4.8190	4.3417	2.7422	3.4753	1.7803		1.7692
H16	5.2271	4.2657	2.7613	2.1784	1.0973	3.2321	6.2401	5.2171	5.3231	4.5931	4.7230	2.8350	2.6405	1.7948	1.7692

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	112.151	C1	C2	H10	110.272
C1	C2	H11	110.055	C2	C1	H7	110.998
C2	C1	H8	111.214	C2	C1	H9	111.359
C2	C3	C4	114.487	C2	C3	H12	110.856
C2	C3	H13	110.067	C3	C2	H10	109.065
C3	C2	H11	109.187	C3	C4	C5	116.621
C3	C4	O6	122.102	C4	C3	H12	108.395
C4	C3	H13	107.286	C4	C5	H14	110.240
C4	C5	H15	109.381	C4	C5	H16	111.350
C5	C4	O6	121.277	H7	C1	H8	107.694
H7	C1	H9	107.705	H8	C1	H9	107.698
H10	C2	H11	105.909	H12	C3	H13	105.287
H14	C5	H15	108.512	H14	C5	H16	110.011
H15	C5	H16	107.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.631
2	H	0.193
3	H	0.201
4	H	0.205
5	C	-0.324
6	H	0.189
7	H	0.198
8	C	-0.395
9	H	0.218
10	C	-0.715
11	H	0.241
12	H	0.214
13	C	0.226
14	O	-0.239
15	H	0.190
16	H	0.228

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

	x	y	z	Total
	2.308	2.574	0.759	3.539
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.636	-5.778	-1.605
y	-5.778	-40.098	-0.855
z	-1.605	-0.855	-37.118

Traceless
	x	y	z
x	-4.028	-5.778	-1.605
y	-5.778	-0.221	-0.855
z	-1.605	-0.855	4.249

Polar
3z²-r²	8.497
x²-y²	-2.538
xy	-5.778
xz	-1.605
yz	-0.855

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

	x	y	z
x	9.393	0.369	0.243
y	0.369	8.086	0.177
z	0.243	0.177	6.686

<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: B3LYP/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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