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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-271.711173
Energy at 298.15K
HF Energy	-271.711173
Nuclear repulsion energy	235.131333

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3050	14.59
2	A'	3039	2999	45.21
3	A'	2989	2950	21.00
4	A'	2975	2936	8.67
5	A'	2964	2926	34.54
6	A'	2943	2905	16.92
7	A'	1732	1710	158.33
8	A'	1478	1459	6.15
9	A'	1462	1443	2.02
10	A'	1437	1418	20.85
11	A'	1417	1398	5.49
12	A'	1382	1364	0.68
13	A'	1358	1340	30.87
14	A'	1348	1330	29.42
15	A'	1291	1275	15.15
16	A'	1151	1136	73.31
17	A'	1103	1089	0.28
18	A'	1026	1013	0.17
19	A'	936	923	6.34
20	A'	883	872	15.03
21	A'	798	788	3.15
22	A'	580	573	8.90
23	A'	390	385	1.31
24	A'	334	329	2.08
25	A'	167	165	4.70
26	A"	3038	2998	73.47
27	A"	3033	2993	4.74
28	A"	3011	2972	0.90
29	A"	2968	2929	8.16
30	A"	1472	1453	6.27
31	A"	1446	1427	10.00
32	A"	1298	1281	0.08
33	A"	1226	1210	0.03
34	A"	1112	1097	0.47
35	A"	953	941	0.73
36	A"	813	802	0.50
37	A"	707	698	3.10
38	A"	462	456	0.04
39	A"	238	235	0.03
40	A"	79	78	0.48
41	A"	63	62	0.73
42	A"	76i	75i	0.19

Unscaled Zero Point Vibrational Energy (zpe) 30056.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 29666.2 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 B97D3/6-311+G(3df,2p)

A	B	C
0.27583	0.05941	0.05070

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.407	1.377	0.000
C2	-1.472	0.164	0.000
C3	0.000	0.569	0.000
C4	0.985	-0.594	0.000
C5	2.457	-0.215	0.000
O6	0.623	-1.754	0.000
H7	-3.457	1.068	0.000
H8	-2.244	2.004	0.884
H9	-2.244	2.004	-0.884
H10	-1.669	-0.467	0.873
H11	-1.669	-0.467	-0.873
H12	0.233	1.201	-0.871
H13	0.233	1.201	0.871
H14	3.079	-1.111	0.000
H15	2.690	0.397	-0.879
H16	2.690	0.397	0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5307	2.5388	3.9230	5.1175	4.3569	1.0948	1.0965	1.0965	2.1689	2.1689	2.7850	2.7850	6.0232	5.2638	5.2638
C2	1.5307		1.5267	2.5718	3.9473	2.8410	2.1811	2.1823	2.1823	1.0955	1.0955	2.1768	2.1768	4.7263	4.2602	4.2602
C3	2.5388	1.5267		1.5243	2.5788	2.4053	3.4932	2.8068	2.8068	2.1499	2.1499	1.1007	1.1007	3.5071	2.8350	2.8350
C4	3.9230	2.5718	1.5243		1.5199	1.2153	4.7433	4.2382	4.2382	2.7975	2.7975	2.1323	2.1323	2.1564	2.1593	2.1593
C5	5.1175	3.9473	2.5788	1.5199		2.3946	6.0517	5.2730	5.2730	4.2253	4.2253	2.7765	2.7765	1.0907	1.0965	1.0965
O6	4.3569	2.8410	2.4053	1.2153	2.3946		4.9614	4.8092	4.8092	2.7706	2.7706	3.1054	3.1054	2.5388	3.1104	3.1104
H7	1.0948	2.1811	3.4932	4.7433	6.0517	4.9614		1.7692	1.7692	2.5129	2.5129	3.7936	3.7936	6.8897	6.2458	6.2458
H8	1.0965	2.1823	2.8068	4.2382	5.2730	4.8092	1.7692		1.7686	2.5367	3.0862	3.1401	2.6038	6.2304	5.4805	5.1889
H9	1.0965	2.1823	2.8068	4.2382	5.2730	4.8092	1.7692	1.7686		3.0862	2.5367	2.6038	3.1401	6.2304	5.1889	5.4805
H10	2.1689	1.0955	2.1499	2.7975	4.2253	2.7706	2.5129	2.5367	3.0862		1.7469	3.0725	2.5294	4.8707	4.7771	4.4439
H11	2.1689	1.0955	2.1499	2.7975	4.2253	2.7706	2.5129	3.0862	2.5367	1.7469		2.5294	3.0725	4.8707	4.4439	4.7771
H12	2.7850	2.1768	1.1007	2.1323	2.7765	3.1054	3.7936	3.1401	2.6038	3.0725	2.5294		1.7415	3.7685	2.5851	3.1218
H13	2.7850	2.1768	1.1007	2.1323	2.7765	3.1054	3.7936	2.6038	3.1401	2.5294	3.0725	1.7415		3.7685	3.1218	2.5851
H14	6.0232	4.7263	3.5071	2.1564	1.0907	2.5388	6.8897	6.2304	6.2304	4.8707	4.8707	3.7685	3.7685		1.7886	1.7886
H15	5.2638	4.2602	2.8350	2.1593	1.0965	3.1104	6.2458	5.4805	5.1889	4.7771	4.4439	2.5851	3.1218	1.7886		1.7589
H16	5.2638	4.2602	2.8350	2.1593	1.0965	3.1104	6.2458	5.1889	5.4805	4.4439	4.7771	3.1218	2.5851	1.7886	1.7589

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	112.602	C1	C2	H10	110.266
C1	C2	H11	110.266	C2	C1	H7	111.713
C2	C1	H8	111.450	C2	C1	H9	111.450
C2	C3	C4	115.367	C2	C3	H12	110.513
C2	C3	H13	110.513	C3	C2	H10	109.066
C3	C2	H11	109.066	C3	C4	C5	115.610
C3	C4	O6	122.322	C4	C3	H12	107.571
C4	C3	H13	107.571	C4	C5	H14	111.094
C4	C5	H15	110.428	C4	C5	H16	110.428
C5	C4	O6	122.068	H7	C1	H8	107.370
H7	C1	H9	107.370	H8	C1	H9	107.243
H10	C2	H11	105.306	H12	C3	H13	104.711
H14	C5	H15	109.009	H14	C5	H16	109.009
H15	C5	H16	106.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.478
2	C	0.065
3	C	-0.315
4	C	0.486
5	C	-0.343
6	O	-0.714
7	H	0.116
8	H	0.125
9	H	0.125
10	H	0.118
11	H	0.118
12	H	0.141
13	H	0.141
14	H	0.128
15	H	0.143
16	H	0.143

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

	x	y	z	Total
	0.664	2.674	0.000	2.756
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.836	1.498	0.000
y	1.498	-44.774	0.000
z	0.000	0.000	-37.420

Traceless
	x	y	z
x	5.261	1.498	0.000
y	1.498	-8.146	0.000
z	0.000	0.000	2.885

Polar
3z²-r²	5.771
x²-y²	8.938
xy	1.498
xz	0.000
yz	0.000

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

	x	y	z
x	11.990	-0.601	0.000
y	-0.601	10.445	0.000
z	0.000	0.000	8.118

<r²> (average value of r²) Å²

<r²>	229.824
(<r²>)^1/2	15.160

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-271.711173
Energy at 298.15K
HF Energy	-271.711173
Nuclear repulsion energy	235.130972

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3050	14.58
2	A'	3039	2999	45.17
3	A'	2989	2950	21.02
4	A'	2974	2936	8.67
5	A'	2964	2926	34.51
6	A'	2942	2904	16.97
7	A'	1733	1710	158.36
8	A'	1478	1459	6.15
9	A'	1462	1443	2.01
10	A'	1437	1418	20.85
11	A'	1417	1398	5.52
12	A'	1382	1364	0.69
13	A'	1358	1340	31.13
14	A'	1348	1330	29.28
15	A'	1292	1275	14.99
16	A'	1151	1136	73.32
17	A'	1103	1089	0.29
18	A'	1026	1012	0.16
19	A'	936	923	6.31
20	A'	883	872	15.14
21	A'	799	788	3.11
22	A'	580	573	8.88
23	A'	390	385	1.31
24	A'	334	329	2.08
25	A'	167	165	4.70
26	A"	3038	2998	72.92
27	A"	3032	2993	5.38
28	A"	3011	2972	0.78
29	A"	2967	2928	8.19
30	A"	1472	1453	6.27
31	A"	1446	1427	9.99
32	A"	1298	1281	0.08
33	A"	1226	1210	0.03
34	A"	1112	1098	0.47
35	A"	954	941	0.74
36	A"	813	802	0.50
37	A"	707	698	3.10
38	A"	462	456	0.04
39	A"	238	235	0.03
40	A"	80	79	0.49
41	A"	64	63	0.72
42	A"	75i	74i	0.18

Unscaled Zero Point Vibrational Energy (zpe) 30057.6 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 29666.9 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 B97D3/6-311+G(3df,2p)

A	B	C
0.27581	0.05940	0.05070

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.406	1.378	0.000
C2	-1.472	0.165	0.000
C3	0.000	0.568	0.000
C4	0.985	-0.595	0.000
C5	2.457	-0.215	0.000
O6	0.623	-1.755	0.000
H7	-3.457	1.070	0.000
H8	-2.243	2.005	0.884
H9	-2.243	2.005	-0.884
H10	-1.670	-0.466	0.874
H11	-1.670	-0.466	-0.874
H12	0.233	1.200	-0.871
H13	0.233	1.200	0.871
H14	3.078	-1.112	0.000
H15	2.690	0.397	-0.879
H16	2.690	0.397	0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5308	2.5387	3.9229	5.1172	4.3574	1.0948	1.0965	1.0965	2.1690	2.1690	2.7844	2.7844	6.0229	5.2638	5.2638
C2	1.5308		1.5267	2.5719	3.9475	2.8415	2.1813	2.1824	2.1824	1.0955	1.0955	2.1766	2.1766	4.7263	4.2607	4.2607
C3	2.5387	1.5267		1.5239	2.5787	2.4050	3.4931	2.8066	2.8066	2.1500	2.1500	1.1008	1.1008	3.5068	2.8354	2.8354
C4	3.9229	2.5719	1.5239		1.5201	1.2152	4.7434	4.2378	4.2378	2.7981	2.7981	2.1321	2.1321	2.1563	2.1598	2.1598
C5	5.1172	3.9475	2.5787	1.5201		2.3945	6.0517	5.2724	5.2724	4.2259	4.2259	2.7764	2.7764	1.0907	1.0965	1.0965
O6	4.3574	2.8415	2.4050	1.2152	2.3945		4.9622	4.8094	4.8094	2.7716	2.7716	3.1052	3.1052	2.5384	3.1107	3.1107
H7	1.0948	2.1813	3.4931	4.7434	6.0517	4.9622		1.7692	1.7692	2.5129	2.5129	3.7931	3.7931	6.8897	6.2460	6.2460
H8	1.0965	2.1824	2.8066	4.2378	5.2724	4.8094	1.7692		1.7687	2.5367	3.0862	3.1394	2.6030	6.2297	5.4801	5.1885
H9	1.0965	2.1824	2.8066	4.2378	5.2724	4.8094	1.7692	1.7687		3.0862	2.5367	2.6030	3.1394	6.2297	5.1885	5.4801
H10	2.1690	1.0955	2.1500	2.7981	4.2259	2.7716	2.5129	2.5367	3.0862		1.7471	3.0725	2.5294	4.8712	4.7782	4.4450
H11	2.1690	1.0955	2.1500	2.7981	4.2259	2.7716	2.5129	3.0862	2.5367	1.7471		2.5294	3.0725	4.8712	4.4450	4.7782
H12	2.7844	2.1766	1.1008	2.1321	2.7764	3.1052	3.7931	3.1394	2.6030	3.0725	2.5294		1.7415	3.7683	2.5856	3.1222
H13	2.7844	2.1766	1.1008	2.1321	2.7764	3.1052	3.7931	2.6030	3.1394	2.5294	3.0725	1.7415		3.7683	3.1222	2.5856
H14	6.0229	4.7263	3.5068	2.1563	1.0907	2.5384	6.8897	6.2297	6.2297	4.8712	4.8712	3.7683	3.7683		1.7886	1.7886
H15	5.2638	4.2607	2.8354	2.1598	1.0965	3.1107	6.2460	5.4801	5.1885	4.7782	4.4450	2.5856	3.1222	1.7886		1.7589
H16	5.2638	4.2607	2.8354	2.1598	1.0965	3.1107	6.2460	5.1885	5.4801	4.4450	4.7782	3.1222	2.5856	1.7886	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	112.389	C1	C2	H10	110.261
C1	C2	H11	110.261	C2	C1	H7	111.304
C2	C1	H8	111.283	C2	C1	H9	111.283
C2	C3	C4	115.026	C2	C3	H12	110.735
C2	C3	H13	110.735	C3	C2	H10	109.000
C3	C2	H11	109.000	C3	C4	C5	116.382
C3	C4	O6	122.197	C4	C3	H12	107.584
C4	C3	H13	107.584	C4	C5	H14	110.204
C4	C5	H15	110.186	C4	C5	H16	110.186
C5	C4	O6	121.421	H7	C1	H8	107.633
H7	C1	H9	107.633	H8	C1	H9	107.513
H10	C2	H11	105.698	H12	C3	H13	104.591
H14	C5	H15	109.701	H14	C5	H16	109.701
H15	C5	H16	106.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.478
2	C	0.065
3	C	-0.314
4	C	0.486
5	C	-0.344
6	O	-0.714
7	H	0.116
8	H	0.125
9	H	0.125
10	H	0.118
11	H	0.118
12	H	0.141
13	H	0.141
14	H	0.128
15	H	0.143
16	H	0.143

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

	x	y	z	Total
	0.663	2.675	0.000	2.756
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.837	1.496	0.000
y	1.496	-44.777	0.000
z	0.000	0.000	-37.420

Traceless
	x	y	z
x	5.262	1.496	0.000
y	1.496	-8.148	0.000
z	0.000	0.000	2.886

Polar
3z²-r²	5.773
x²-y²	8.940
xy	1.496
xz	0.000
yz	0.000

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

	x	y	z
x	11.989	-0.601	0.000
y	-0.601	10.446	0.000
z	0.000	0.000	8.118

<r²> (average value of r²) Å²

<r²>	229.830
(<r²>)^1/2	15.160

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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