CCCBDB calculation results Page

using model chemistry: HF/3-21G*

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/3-21G*

Rotational Constants (cm^-1) from geometry optimized at HF/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-268.525311
Energy at 298.15K	-268.536224
Nuclear repulsion energy	236.521704

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	2984	11.19
2	A	3286	2966	39.72
3	A	3261	2944	21.72
4	A	3258	2941	41.13
5	A	3255	2938	8.65
6	A	3238	2923	1.49
7	A	3227	2913	13.93
8	A	3209	2897	12.34
9	A	3201	2889	1.77
10	A	3195	2884	26.91
11	A	1934	1746	136.13
12	A	1675	1511	8.98
13	A	1672	1509	9.37
14	A	1663	1501	4.57
15	A	1650	1489	13.10
16	A	1641	1481	1.38
17	A	1627	1469	14.73
18	A	1576	1423	4.30
19	A	1557	1405	37.69
20	A	1507	1360	6.84
21	A	1467	1324	5.82
22	A	1446	1306	13.70
23	A	1402	1265	13.01
24	A	1313	1185	69.65
25	A	1241	1120	4.25
26	A	1231	1111	19.72
27	A	1143	1031	3.76
28	A	1072	968	6.71
29	A	1056	954	7.15
30	A	973	878	2.61
31	A	933	842	2.06
32	A	848	765	1.94
33	A	815	736	2.09
34	A	646	583	1.45
35	A	562	507	20.29
36	A	425	384	1.92
37	A	343	309	0.43
38	A	259	234	0.02
39	A	204	184	0.85
40	A	146	131	0.31
41	A	96	87	1.23
42	A	48	43	3.60

Unscaled Zero Point Vibrational Energy (zpe) 33303.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 30059.5 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/3-21G*

A	B	C
0.24059	0.06149	0.05461

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.450	1.277	0.000
C2	-1.454	0.104	0.000
C3	0.000	0.592	0.000
C4	0.999	-0.550	0.000
C5	2.458	-0.141	0.000
O6	0.650	-1.710	0.000
H7	-3.471	0.913	0.000
H8	-2.315	1.900	0.879
H9	-2.315	1.900	-0.879
H10	-1.617	-0.521	0.869
H11	-1.617	-0.521	-0.869
H12	0.191	1.213	-0.872
H13	0.191	1.213	0.872
H14	3.082	-1.023	0.000
H15	2.679	0.459	-0.877
H16	2.679	0.459	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5392	2.5443	3.9031	5.1093	4.3053	1.0842	1.0852	1.0852	2.1644	2.1644	2.7823	2.7823	5.9916	5.2672	5.2672
C2	1.5392		1.5339	2.5387	3.9201	2.7781	2.1736	2.1764	2.1764	1.0830	1.0830	2.1674	2.1674	4.6743	4.2398	4.2398
C3	2.5443	1.5339		1.5169	2.5651	2.3920	3.4863	2.8000	2.8000	2.1471	2.1471	1.0875	1.0875	3.4795	2.8216	2.8216
C4	3.9031	2.5387	1.5169		1.5157	1.2117	4.7037	4.2132	4.2132	2.7568	2.7568	2.1261	2.1261	2.1365	2.1469	2.1469
C5	5.1093	3.9201	2.5651	1.5157		2.3945	6.0227	5.2646	5.2646	4.1845	4.1845	2.7808	2.7808	1.0803	1.0851	1.0851
O6	4.3053	2.7781	2.3920	1.2117	2.3945		4.8855	4.7529	4.7529	2.7034	2.7034	3.0848	3.0848	2.5278	3.0971	3.0971
H7	1.0842	2.1736	3.4863	4.7037	6.0227	4.8855		1.7558	1.7558	2.5005	2.5005	3.7768	3.7768	6.8338	6.2289	6.2289
H8	1.0852	2.1764	2.8000	4.2132	5.2646	4.7529	1.7558		1.7574	2.5194	3.0663	3.1328	2.5981	6.1999	5.4853	5.1968
H9	1.0852	2.1764	2.8000	4.2132	5.2646	4.7529	1.7558	1.7574		3.0663	2.5194	2.5981	3.1328	6.1999	5.1968	5.4853
H10	2.1644	1.0830	2.1471	2.7568	4.1845	2.7034	2.5005	2.5194	3.0663		1.7383	3.0511	2.5057	4.8055	4.7397	4.4064
H11	2.1644	1.0830	2.1471	2.7568	4.1845	2.7034	2.5005	3.0663	2.5194	1.7383		2.5057	3.0511	4.8055	4.4064	4.7397
H12	2.7823	2.1674	1.0875	2.1261	2.7808	3.0848	3.7768	3.1328	2.5981	3.0511	2.5057		1.7437	3.7574	2.5992	3.1327
H13	2.7823	2.1674	1.0875	2.1261	2.7808	3.0848	3.7768	2.5981	3.1328	2.5057	3.0511	1.7437		3.7574	3.1327	2.5992
H14	5.9916	4.6743	3.4795	2.1365	1.0803	2.5278	6.8338	6.1999	6.1999	4.8055	4.8055	3.7574	3.7574		1.7686	1.7686
H15	5.2672	4.2398	2.8216	2.1469	1.0851	3.0971	6.2289	5.4853	5.1968	4.7397	4.4064	2.5992	3.1327	1.7686		1.7535
H16	5.2672	4.2398	2.8216	2.1469	1.0851	3.0971	6.2289	5.1968	5.4853	4.4064	4.7397	3.1327	2.5992	1.7686	1.7535

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	111.776	C1	C2	H10	110.046
C1	C2	H11	110.046	C2	C1	H7	110.709
C2	C1	H8	110.872	C2	C1	H9	110.872
C2	C3	C4	112.637	C2	C3	H12	110.386
C2	C3	H13	110.386	C3	C2	H10	109.046
C3	C2	H11	109.046	C3	C4	C5	115.527
C3	C4	O6	122.076	C4	C3	H12	108.316
C4	C3	H13	108.316	C4	C5	H14	109.628
C4	C5	H15	110.171	C4	C5	H16	110.171
C5	C4	O6	122.397	H7	C1	H8	108.067
H7	C1	H9	108.067	H8	C1	H9	108.141
H10	C2	H11	106.742	H12	C3	H13	106.584
H14	C5	H15	109.523	H14	C5	H16	109.523
H15	C5	H16	107.798

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG
1	C	-0.581	-0.281
2	H	0.200	0.075
3	H	0.207	0.076
4	H	0.208	0.063
5	C	-0.424	0.243
6	H	0.210	-0.041
7	H	0.233	-0.013
8	C	-0.516	-0.360
9	H	0.251	0.099
10	C	-0.683	-0.470
11	H	0.247	0.128
12	H	0.231	0.121
13	C	0.533	0.721
14	O	-0.555	-0.561
15	H	0.215	0.076
16	H	0.224	0.125

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

	x	y	z	Total
	1.601	2.631	0.581	3.134
CHELPG	1.591	2.633	0.604	3.135
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.988	-5.268	-1.146
y	-5.268	-41.653	-0.672
z	-1.146	-0.672	-38.035

Traceless
	x	y	z
x	-1.144	-5.268	-1.146
y	-5.268	-2.141	-0.672
z	-1.146	-0.672	3.285

Polar
3z²-r²	6.571
x²-y²	0.665
xy	-5.268
xz	-1.146
yz	-0.672

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

	x	y	z
x	8.213	0.205	0.155
y	0.205	7.420	0.180
z	0.155	0.180	6.260

<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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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