CCCBDB calculation results Page

using model chemistry: HF/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 HF/CEP-31G*

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

Geometric Data calculated at HF/CEP-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-48.961077
Energy at 298.15K	-48.971897
Nuclear repulsion energy	132.124937

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3338	2998	33.36
2	A	3306	2969	112.30
3	A	3290	2954	44.65
4	A	3285	2950	40.78
5	A	3282	2947	84.61
6	A	3263	2930	1.79
7	A	3236	2906	34.37
8	A	3227	2898	33.91
9	A	3224	2896	14.40
10	A	3211	2884	59.21
11	A	1987	1784	280.13
12	A	1637	1470	7.09
13	A	1625	1460	6.98
14	A	1622	1457	1.01
15	A	1617	1452	2.62
16	A	1607	1443	7.26
17	A	1592	1430	10.72
18	A	1555	1397	10.41
19	A	1539	1382	29.47
20	A	1517	1362	9.11
21	A	1439	1293	6.00
22	A	1422	1277	9.26
23	A	1368	1228	18.65
24	A	1317	1183	43.85
25	A	1218	1093	4.20
26	A	1208	1085	4.45
27	A	1116	1003	1.05
28	A	1102	989	0.78
29	A	1045	938	5.55
30	A	965	867	0.51
31	A	930	835	1.04
32	A	864	776	0.20
33	A	786	706	1.51
34	A	631	566	5.73
35	A	566	508	20.91
36	A	411	369	1.65
37	A	334	300	0.60
38	A	261	234	0.03
39	A	197	177	2.08
40	A	132	119	0.07
41	A	94	84	1.52
42	A	56	50	3.63

Unscaled Zero Point Vibrational Energy (zpe) 33211.7 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 29824.1 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 HF/CEP-31G*

A	B	C
0.24187	0.06032	0.05371

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.416	1.381	0.000
C2	-1.479	0.158	0.000
C3	0.000	0.577	0.000
C4	0.987	-0.595	0.000
C5	2.471	-0.224	0.000
O6	0.626	-1.745	0.000
H7	-3.462	1.069	0.000
H8	-2.254	2.004	0.883
H9	-2.254	2.004	-0.883
H10	-1.677	-0.463	0.873
H11	-1.677	-0.463	-0.873
H12	0.226	1.197	-0.872
H13	0.226	1.197	0.872
H14	3.077	-1.126	0.000
H15	2.705	0.378	-0.880
H16	2.705	0.378	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5403	2.5465	3.9350	5.1435	4.3615	1.0915	1.0931	1.0931	2.1701	2.1701	2.7879	2.7879	6.0379	5.2923	5.2923
C2	1.5403		1.5370	2.5785	3.9681	2.8377	2.1824	2.1880	2.1880	1.0899	1.0899	2.1784	2.1784	4.7334	4.2814	4.2814
C3	2.5465	1.5370		1.5317	2.5971	2.4041	3.4971	2.8101	2.8101	2.1577	2.1577	1.0937	1.0937	3.5165	2.8517	2.8517
C4	3.9350	2.5785	1.5317		1.5293	1.2052	4.7503	4.2470	4.2470	2.8065	2.8065	2.1334	2.1334	2.1562	2.1615	2.1615
C5	5.1435	3.9681	2.5971	1.5293		2.3907	6.0722	5.2974	5.2974	4.2453	4.2453	2.7964	2.7964	1.0869	1.0914	1.0914
O6	4.3615	2.8377	2.4041	1.2052	2.3907		4.9630	4.8090	4.8090	2.7763	2.7763	3.0944	3.0944	2.5276	3.0985	3.0985
H7	1.0915	2.1824	3.4971	4.7503	6.0722	4.9630		1.7650	1.7650	2.5095	2.5095	3.7917	3.7917	6.8977	6.2682	6.2682
H8	1.0931	2.1880	2.8101	4.2470	5.2974	4.8090	1.7650		1.7658	2.5342	3.0831	3.1427	2.6073	6.2443	5.5085	5.2187
H9	1.0931	2.1880	2.8101	4.2470	5.2974	4.8090	1.7650	1.7658		3.0831	2.5342	2.6073	3.1427	6.2443	5.2187	5.5085
H10	2.1701	1.0899	2.1577	2.8065	4.2453	2.7763	2.5095	2.5342	3.0831		1.7461	3.0695	2.5254	4.8785	4.7942	4.4621
H11	2.1701	1.0899	2.1577	2.8065	4.2453	2.7763	2.5095	3.0831	2.5342	1.7461		2.5254	3.0695	4.8785	4.4621	4.7942
H12	2.7879	2.1784	1.0937	2.1334	2.7964	3.0944	3.7917	3.1427	2.6073	3.0695	2.5254		1.7434	3.7798	2.6115	3.1447
H13	2.7879	2.1784	1.0937	2.1334	2.7964	3.0944	3.7917	2.6073	3.1427	2.5254	3.0695	1.7434		3.7798	3.1447	2.6115
H14	6.0379	4.7334	3.5165	2.1562	1.0869	2.5276	6.8977	6.2443	6.2443	4.8785	4.8785	3.7798	3.7798		1.7814	1.7814
H15	5.2923	4.2814	2.8517	2.1615	1.0914	3.0985	6.2682	5.5085	5.2187	4.7942	4.4621	2.6115	3.1447	1.7814		1.7603
H16	5.2923	4.2814	2.8517	2.1615	1.0914	3.0985	6.2682	5.2187	5.5085	4.4621	4.7942	3.1447	2.6115	1.7814	1.7603

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	111.685	C1	C2	H10	110.009
C1	C2	H11	110.009	C2	C1	H7	110.884
C2	C1	H8	111.241	C2	C1	H9	111.241
C2	C3	C4	114.334	C2	C3	H12	110.670
C2	C3	H13	110.670	C3	C2	H10	109.268
C3	C2	H11	109.268	C3	C4	C5	116.084
C3	C4	O6	122.447	C4	C3	H12	107.523
C4	C3	H13	107.523	C4	C5	H14	109.857
C4	C5	H15	110.003	C4	C5	H16	110.003
C5	C4	O6	121.469	H7	C1	H8	107.786
H7	C1	H9	107.786	H8	C1	H9	107.742
H10	C2	H11	106.460	H12	C3	H13	105.692
H14	C5	H15	109.727	H14	C5	H16	109.727
H15	C5	H16	107.489

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.284
2	H	0.090
3	H	0.097
4	H	0.143
5	C	-0.194
6	H	0.074
7	H	0.120
8	C	-0.175
9	H	0.126
10	C	-0.317
11	H	0.168
12	H	0.111
13	C	0.024
14	O	-0.206
15	H	0.108
16	H	0.116

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

	x	y	z	Total
	1.560	2.833	0.622	3.294
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.688	-5.611	-1.226
y	-5.611	-41.478	-0.704
z	-1.226	-0.704	-37.380

Traceless
	x	y	z
x	-1.259	-5.611	-1.226
y	-5.611	-2.444	-0.704
z	-1.226	-0.704	3.703

Polar
3z²-r²	7.406
x²-y²	0.790
xy	-5.611
xz	-1.226
yz	-0.704

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

	x	y	z
x	8.786	0.225	0.124
y	0.225	7.749	0.170
z	0.124	0.170	6.600

<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: HF/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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