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	-48.836804
Energy at 298.15K	-48.847660
Nuclear repulsion energy	131.608735

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	3344	3014	36.02
2	A	3311	2985	117.25
3	A	3296	2971	50.68
4	A	3287	2963	55.40
5	A	3284	2961	102.90
6	A	3261	2940	1.53
7	A	3234	2916	37.94
8	A	3222	2905	40.77
9	A	3219	2902	13.66
10	A	3200	2884	68.27
11	A	1858	1675	205.80
12	A	1648	1485	13.10
13	A	1635	1474	9.55
14	A	1633	1472	2.85
15	A	1630	1470	3.36
16	A	1618	1458	13.42
17	A	1604	1446	19.11
18	A	1561	1407	8.58
19	A	1557	1403	29.10
20	A	1522	1372	12.13
21	A	1449	1306	18.23
22	A	1438	1296	1.40
23	A	1397	1259	34.26
24	A	1345	1212	25.59
25	A	1235	1114	5.02
26	A	1226	1105	6.14
27	A	1138	1026	2.74
28	A	1124	1013	0.71
29	A	1077	970	2.57
30	A	980	884	0.83
31	A	951	857	1.55
32	A	874	787	0.29
33	A	812	732	3.30
34	A	635	572	4.39
35	A	565	510	23.78
36	A	418	377	2.68
37	A	338	304	0.62
38	A	251	226	0.03
39	A	201	181	1.97
40	A	122	110	0.06
41	A	92	83	2.44
42	A	54	49	4.12

Unscaled Zero Point Vibrational Energy (zpe) 33322.8 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 30037.2 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
0.23925	0.05989	0.05318

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	-2.428	1.374	0.000
C2	-1.481	0.153	0.000
C3	0.000	0.583	0.000
C4	0.996	-0.578	0.000
C5	2.478	-0.218	0.000
O6	0.628	-1.755	0.000
H7	-3.471	1.057	0.000
H8	-2.270	1.997	0.882
H9	-2.270	1.997	-0.882
H10	-1.676	-0.471	0.871
H11	-1.676	-0.471	-0.871
H12	0.214	1.206	-0.871
H13	0.214	1.206	0.871
H14	3.079	-1.122	0.000
H15	2.721	0.379	-0.879
H16	2.721	0.379	0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5451	2.5538	3.9415	5.1584	4.3739	1.0901	1.0920	1.0920	2.1739	2.1739	2.7877	2.7877	6.0459	5.3179	5.3179
C2	1.5451		1.5426	2.5830	3.9770	2.8442	2.1855	2.1915	2.1915	1.0886	1.0886	2.1782	2.1782	4.7347	4.2994	4.2994
C3	2.5538	1.5426		1.5295	2.6046	2.4210	3.5034	2.8161	2.8161	2.1629	2.1629	1.0926	1.0926	3.5191	2.8669	2.8669
C4	3.9415	2.5830	1.5295		1.5251	1.2337	4.7569	4.2515	4.2515	2.8127	2.8127	2.1337	2.1337	2.1523	2.1594	2.1594
C5	5.1584	3.9770	2.6046	1.5251		2.4055	6.0845	5.3132	5.3132	4.2523	4.2523	2.8130	2.8130	1.0850	1.0899	1.0899
O6	4.3739	2.8442	2.4210	1.2337	2.4055		4.9708	4.8225	4.8225	2.7781	2.7781	3.1144	3.1144	2.5310	3.1157	3.1157
H7	1.0901	2.1855	3.5034	4.7569	6.0845	4.9708		1.7628	1.7628	2.5126	2.5126	3.7902	3.7902	6.9025	6.2911	6.2911
H8	1.0920	2.1915	2.8161	4.2515	5.3132	4.8225	1.7628		1.7646	2.5384	3.0850	3.1420	2.6071	6.2539	5.5346	5.2468
H9	1.0920	2.1915	2.8161	4.2515	5.3132	4.8225	1.7628	1.7646		3.0850	2.5384	2.6071	3.1420	6.2539	5.2468	5.5346
H10	2.1739	1.0886	2.1629	2.8127	4.2523	2.7781	2.5126	2.5384	3.0850		1.7419	3.0695	2.5269	4.8774	4.8083	4.4786
H11	2.1739	1.0886	2.1629	2.8127	4.2523	2.7781	2.5126	3.0850	2.5384	1.7419		2.5269	3.0695	4.8774	4.4786	4.8083
H12	2.7877	2.1782	1.0926	2.1337	2.8130	3.1144	3.7902	3.1420	2.6071	3.0695	2.5269		1.7429	3.7924	2.6398	3.1675
H13	2.7877	2.1782	1.0926	2.1337	2.8130	3.1144	3.7902	2.6071	3.1420	2.5269	3.0695	1.7429		3.7924	3.1675	2.6398
H14	6.0459	4.7347	3.5191	2.1523	1.0850	2.5310	6.9025	6.2539	6.2539	4.8774	4.8774	3.7924	3.7924		1.7754	1.7754
H15	5.3179	4.2994	2.8669	2.1594	1.0899	3.1157	6.2911	5.5346	5.2468	4.8083	4.4786	2.6398	3.1675	1.7754		1.7581
H16	5.3179	4.2994	2.8669	2.1594	1.0899	3.1157	6.2911	5.2468	5.5346	4.4786	4.8083	3.1675	2.6398	1.7754	1.7581

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	111.599	C1	C2	H10	110.051
C1	C2	H11	110.051	C2	C1	H7	110.876
C2	C1	H8	111.242	C2	C1	H9	111.242
C2	C3	C4	114.446	C2	C3	H12	110.335
C2	C3	H13	110.335	C3	C2	H10	109.360
C3	C2	H11	109.360	C3	C4	C5	117.002
C3	C4	O6	121.996	C4	C3	H12	107.757
C4	C3	H13	107.757	C4	C5	H14	109.949
C4	C5	H15	110.221	C4	C5	H16	110.221
C5	C4	O6	121.001	H7	C1	H8	107.766
H7	C1	H9	107.766	H8	C1	H9	107.788
H10	C2	H11	106.273	H12	C3	H13	105.809
H14	C5	H15	109.442	H14	C5	H16	109.442
H15	C5	H16	107.523

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.288
2	H	0.087
3	H	0.095
4	H	0.136
5	C	-0.160
6	H	0.068
7	H	0.113
8	C	-0.138
9	H	0.127
10	C	-0.315
11	H	0.170
12	H	0.114
13	C	-0.008
14	O	-0.218
15	H	0.098
16	H	0.117

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

	x	y	z	Total
	1.948	3.262	0.799	3.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.710	-6.744	-1.559
y	-6.744	-42.491	-0.943
z	-1.559	-0.943	-37.789

Traceless
	x	y	z
x	-1.570	-6.744	-1.559
y	-6.744	-2.741	-0.943
z	-1.559	-0.943	4.311

Polar
3z²-r²	8.621
x²-y²	0.781
xy	-6.744
xz	-1.559
yz	-0.943

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

	x	y	z
x	8.533	0.414	0.142
y	0.414	7.758	0.252
z	0.142	0.252	6.437

<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)