CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-271.716214
Energy at 298.15K
HF Energy	-271.716214
Nuclear repulsion energy	235.172974

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3053	15.05
2	A'	3046	3003	46.02
3	A'	2997	2955	22.57
4	A'	2981	2939	8.58
5	A'	2971	2929	33.39
6	A'	2951	2910	16.77
7	A'	1734	1710	142.52
8	A'	1479	1458	5.21
9	A'	1462	1441	2.08
10	A'	1436	1416	18.49
11	A'	1417	1398	4.36
12	A'	1383	1363	0.77
13	A'	1361	1342	30.73
14	A'	1348	1329	30.49
15	A'	1294	1276	16.63
16	A'	1153	1136	74.13
17	A'	1105	1090	0.19
18	A'	1027	1013	0.17
19	A'	937	924	6.56
20	A'	884	871	15.31
21	A'	798	787	2.99
22	A'	580	572	9.32
23	A'	389	383	1.24
24	A'	334	329	2.25
25	A'	167	165	4.54
26	A"	3044	3002	75.36
27	A"	3039	2996	5.76
28	A"	3018	2975	1.08
29	A"	2975	2933	9.05
30	A"	1472	1452	5.70
31	A"	1447	1426	9.22
32	A"	1301	1283	0.09
33	A"	1228	1211	0.02
34	A"	1115	1099	0.57
35	A"	956	943	0.77
36	A"	814	803	0.62
37	A"	708	698	3.51
38	A"	461	455	0.00
39	A"	238	234	0.03
40	A"	80	78	0.24
41	A"	66	65	0.66
42	A"	67i	66i	0.34

Unscaled Zero Point Vibrational Energy (zpe) 30111.2 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 29689.6 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 B97D3/cc-pVTZ

A	B	C
0.27604	0.05944	0.05073

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.410	1.370	0.000
C2	-1.470	0.163	0.000
C3	0.000	0.571	0.000
C4	0.986	-0.591	0.000
C5	2.458	-0.212	0.000
O6	0.624	-1.752	0.000
H7	-3.459	1.056	0.000
H8	-2.250	1.998	0.884
H9	-2.250	1.998	-0.884
H10	-1.665	-0.470	0.873
H11	-1.665	-0.470	-0.873
H12	0.231	1.204	-0.870
H13	0.231	1.204	0.870
H14	3.077	-1.109	0.000
H15	2.691	0.400	-0.879
H16	2.691	0.400	0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5298	2.5392	3.9215	5.1183	4.3531	1.0948	1.0964	1.0964	2.1681	2.1681	2.7855	2.7855	6.0214	5.2669	5.2669
C2	1.5298		1.5261	2.5695	3.9459	2.8374	2.1802	2.1812	2.1812	1.0952	1.0952	2.1759	2.1759	4.7221	4.2604	4.2604
C3	2.5392	1.5261		1.5238	2.5792	2.4052	3.4930	2.8072	2.8072	2.1486	2.1486	1.1005	1.1005	3.5060	2.8365	2.8365
C4	3.9215	2.5695	1.5238		1.5197	1.2163	4.7405	4.2373	4.2373	2.7935	2.7935	2.1327	2.1327	2.1544	2.1595	2.1595
C5	5.1183	3.9459	2.5792	1.5197		2.3950	6.0511	5.2749	5.2749	4.2218	4.2218	2.7785	2.7785	1.0907	1.0965	1.0965
O6	4.3531	2.8374	2.4052	1.2163	2.3950		4.9553	4.8063	4.8063	2.7648	2.7648	3.1060	3.1060	2.5362	3.1113	3.1113
H7	1.0948	2.1802	3.4930	4.7405	6.0511	4.9553		1.7694	1.7694	2.5119	2.5119	3.7938	3.7938	6.8856	6.2476	6.2476
H8	1.0964	2.1812	2.8072	4.2373	5.2749	4.8063	1.7694		1.7684	2.5359	3.0852	3.1405	2.6046	6.2301	5.4845	5.1932
H9	1.0964	2.1812	2.8072	4.2373	5.2749	4.8063	1.7694	1.7684		3.0852	2.5359	2.6046	3.1405	6.2301	5.1932	5.4845
H10	2.1681	1.0952	2.1486	2.7935	4.2218	2.7648	2.5119	2.5359	3.0852		1.7461	3.0710	2.5281	4.8639	4.7753	4.4421
H11	2.1681	1.0952	2.1486	2.7935	4.2218	2.7648	2.5119	3.0852	2.5359	1.7461		2.5281	3.0710	4.8639	4.4421	4.7753
H12	2.7855	2.1759	1.1005	2.1327	2.7785	3.1060	3.7938	3.1405	2.6046	3.0710	2.5281		1.7408	3.7696	2.5887	3.1246
H13	2.7855	2.1759	1.1005	2.1327	2.7785	3.1060	3.7938	2.6046	3.1405	2.5281	3.0710	1.7408		3.7696	3.1246	2.5887
H14	6.0214	4.7221	3.5060	2.1544	1.0907	2.5362	6.8856	6.2301	6.2301	4.8639	4.8639	3.7696	3.7696		1.7890	1.7890
H15	5.2669	4.2604	2.8365	2.1595	1.0965	3.1113	6.2476	5.4845	5.1932	4.7753	4.4421	2.5887	3.1246	1.7890		1.7590
H16	5.2669	4.2604	2.8365	2.1595	1.0965	3.1113	6.2476	5.1932	5.4845	4.4421	4.7753	3.1246	2.5887	1.7890	1.7590

picture of 2-Pentanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.668	C1	C2	H10	110.274
C1	C2	H11	110.274	C2	C1	H7	111.709
C2	C1	H8	111.416	C2	C1	H9	111.416
C2	C3	C4	115.267	C2	C3	H12	110.499
C2	C3	H13	110.499	C3	C2	H10	109.024
C3	C2	H11	109.024	C3	C4	C5	115.625
C3	C4	O6	122.274	C4	C3	H12	107.641
C4	C3	H13	107.641	C4	C5	H14	110.975
C4	C5	H15	110.463	C4	C5	H16	110.463
C5	C4	O6	122.101	H7	C1	H8	107.405
H7	C1	H9	107.405	H8	C1	H9	107.250
H10	C2	H11	105.302	H12	C3	H13	104.711
H14	C5	H15	109.036	H14	C5	H16	109.036
H15	C5	H16	106.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.268
2	C	-0.108
3	C	-0.134
4	C	0.189
5	C	-0.251
6	O	-0.255
7	H	0.088
8	H	0.076
9	H	0.076
10	H	0.080
11	H	0.080
12	H	0.077
13	H	0.077
14	H	0.100
15	H	0.087
16	H	0.087

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

	x	y	z	Total
	0.663	2.536	0.000	2.621
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.810	1.458	0.000
y	1.458	-44.143	0.000
z	0.000	0.000	-37.218

Traceless
	x	y	z
x	4.870	1.458	0.000
y	1.458	-7.629	0.000
z	0.000	0.000	2.759

Polar
3z²-r²	5.518
x²-y²	8.333
xy	1.458
xz	0.000
yz	0.000

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

	x	y	z
x	11.422	-0.558	0.000
y	-0.558	9.813	0.000
z	0.000	0.000	7.759

<r²> (average value of r²) Å²

<r²>	229.532
(<r²>)^1/2	15.150

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-271.716214
Energy at 298.15K
HF Energy	-271.716214
Nuclear repulsion energy	235.174048

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3053	15.04
2	A'	3045	3003	45.99
3	A'	2997	2955	22.57
4	A'	2981	2939	8.58
5	A'	2971	2929	33.35
6	A'	2950	2909	16.83
7	A'	1734	1710	142.51
8	A'	1479	1458	5.21
9	A'	1462	1442	2.08
10	A'	1436	1416	18.50
11	A'	1417	1398	4.39
12	A'	1383	1363	0.77
13	A'	1361	1342	31.01
14	A'	1348	1329	30.35
15	A'	1294	1276	16.47
16	A'	1153	1137	74.13
17	A'	1105	1090	0.19
18	A'	1027	1013	0.16
19	A'	937	924	6.53
20	A'	884	871	15.41
21	A'	799	788	2.94
22	A'	580	572	9.31
23	A'	389	383	1.24
24	A'	334	329	2.26
25	A'	167	165	4.55
26	A"	3044	3001	74.81
27	A"	3038	2995	6.38
28	A"	3018	2975	0.98
29	A"	2974	2933	9.09
30	A"	1473	1452	5.70
31	A"	1447	1426	9.20
32	A"	1301	1283	0.09
33	A"	1228	1211	0.02
34	A"	1115	1099	0.57
35	A"	956	943	0.77
36	A"	814	803	0.62
37	A"	708	698	3.50
38	A"	462	455	0.00
39	A"	238	235	0.03
40	A"	80	79	0.25
41	A"	67	66	0.65
42	A"	65i	64i	0.34

Unscaled Zero Point Vibrational Energy (zpe) 30112.1 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 29690.5 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 B97D3/cc-pVTZ

A	B	C
0.27604	0.05944	0.05073

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.409	1.371	0.000
C2	-1.471	0.163	0.000
C3	0.000	0.570	0.000
C4	0.986	-0.591	0.000
C5	2.458	-0.212	0.000
O6	0.623	-1.752	0.000
H7	-3.459	1.058	0.000
H8	-2.249	1.999	0.884
H9	-2.249	1.999	-0.884
H10	-1.666	-0.469	0.873
H11	-1.666	-0.469	-0.873
H12	0.231	1.203	-0.870
H13	0.231	1.203	0.870
H14	3.076	-1.110	0.000
H15	2.692	0.399	-0.879
H16	2.692	0.399	0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5300	2.5390	3.9213	5.1180	4.3535	1.0948	1.0964	1.0964	2.1682	2.1682	2.7849	2.7849	6.0210	5.2670	5.2670
C2	1.5300		1.5261	2.5694	3.9461	2.8378	2.1803	2.1813	2.1813	1.0953	1.0953	2.1758	2.1758	4.7220	4.2610	4.2610
C3	2.5390	1.5261		1.5234	2.5791	2.4048	3.4929	2.8069	2.8069	2.1487	2.1487	1.1005	1.1005	3.5056	2.8371	2.8371
C4	3.9213	2.5694	1.5234		1.5199	1.2163	4.7405	4.2368	4.2368	2.7940	2.7940	2.1325	2.1325	2.1543	2.1600	2.1600
C5	5.1180	3.9461	2.5791	1.5199		2.3949	6.0510	5.2743	5.2743	4.2224	4.2224	2.7786	2.7786	1.0907	1.0965	1.0965
O6	4.3535	2.8378	2.4048	1.2163	2.3949		4.9560	4.8064	4.8064	2.7657	2.7657	3.1059	3.1059	2.5356	3.1115	3.1115
H7	1.0948	2.1803	3.4929	4.7405	6.0510	4.9560		1.7695	1.7695	2.5119	2.5119	3.7932	3.7932	6.8855	6.2479	6.2479
H8	1.0964	2.1813	2.8069	4.2368	5.2743	4.8064	1.7695		1.7685	2.5358	3.0852	3.1398	2.6038	6.2294	5.4843	5.1930
H9	1.0964	2.1813	2.8069	4.2368	5.2743	4.8064	1.7695	1.7685		3.0852	2.5358	2.6038	3.1398	6.2294	5.1930	5.4843
H10	2.1682	1.0953	2.1487	2.7940	4.2224	2.7657	2.5119	2.5358	3.0852		1.7463	3.0711	2.5282	4.8642	4.7763	4.4432
H11	2.1682	1.0953	2.1487	2.7940	4.2224	2.7657	2.5119	3.0852	2.5358	1.7463		2.5282	3.0711	4.8642	4.4432	4.7763
H12	2.7849	2.1758	1.1005	2.1325	2.7786	3.1059	3.7932	3.1398	2.6038	3.0711	2.5282		1.7408	3.7695	2.5893	3.1251
H13	2.7849	2.1758	1.1005	2.1325	2.7786	3.1059	3.7932	2.6038	3.1398	2.5282	3.0711	1.7408		3.7695	3.1251	2.5893
H14	6.0210	4.7220	3.5056	2.1543	1.0907	2.5356	6.8855	6.2294	6.2294	4.8642	4.8642	3.7695	3.7695		1.7890	1.7890
H15	5.2670	4.2610	2.8371	2.1600	1.0965	3.1115	6.2479	5.4843	5.1930	4.7763	4.4432	2.5893	3.1251	1.7890		1.7589
H16	5.2670	4.2610	2.8371	2.1600	1.0965	3.1115	6.2479	5.1930	5.4843	4.4432	4.7763	3.1251	2.5893	1.7890	1.7589

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	112.459	C1	C2	H10	110.269
C1	C2	H11	110.269	C2	C1	H7	111.299
C2	C1	H8	111.253	C2	C1	H9	111.253
C2	C3	C4	114.923	C2	C3	H12	110.719
C2	C3	H13	110.719	C3	C2	H10	108.960
C3	C2	H11	108.960	C3	C4	C5	116.405
C3	C4	O6	122.169	C4	C3	H12	107.658
C4	C3	H13	107.658	C4	C5	H14	110.075
C4	C5	H15	110.223	C4	C5	H16	110.223
C5	C4	O6	121.426	H7	C1	H8	107.665
H7	C1	H9	107.665	H8	C1	H9	107.517
H10	C2	H11	105.688	H12	C3	H13	104.590
H14	C5	H15	109.730	H14	C5	H16	109.730
H15	C5	H16	106.804

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.268
2	C	-0.108
3	C	-0.134
4	C	0.189
5	C	-0.251
6	O	-0.255
7	H	0.088
8	H	0.076
9	H	0.076
10	H	0.080
11	H	0.080
12	H	0.077
13	H	0.077
14	H	0.100
15	H	0.087
16	H	0.087

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

	x	y	z	Total
	0.662	2.536	0.000	2.621
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.811	1.457	0.000
y	1.457	-44.145	0.000
z	0.000	0.000	-37.218

Traceless
	x	y	z
x	4.870	1.457	0.000
y	1.457	-7.630	0.000
z	0.000	0.000	2.760

Polar
3z²-r²	5.520
x²-y²	8.333
xy	1.457
xz	0.000
yz	0.000

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

	x	y	z
x	11.421	-0.558	0.000
y	-0.558	9.814	0.000
z	0.000	0.000	7.759

<r²> (average value of r²) Å²

<r²>	229.534
(<r²>)^1/2	15.150

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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