CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-271.720125
Energy at 298.15K
HF Energy	-271.720125
Nuclear repulsion energy	235.718926

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3034	9.22
2	A'	3138	2990	37.92
3	A'	3085	2939	16.97
4	A'	3061	2916	7.79
5	A'	3053	2908	35.34
6	A'	3036	2892	14.86
7	A'	1838	1751	179.94
8	A'	1507	1435	7.12
9	A'	1492	1421	3.08
10	A'	1470	1401	22.20
11	A'	1455	1386	3.40
12	A'	1424	1357	38.94
13	A'	1416	1349	22.74
14	A'	1397	1330	26.91
15	A'	1329	1266	14.45
16	A'	1195	1139	56.98
17	A'	1140	1085	0.01
18	A'	1068	1017	0.12
19	A'	969	923	2.46
20	A'	919	876	8.85
21	A'	836	796	1.20
22	A'	600	572	11.82
23	A'	402	383	1.18
24	A'	343	327	2.61
25	A'	170	162	5.36
26	A"	3141	2992	63.17
27	A"	3136	2987	4.89
28	A"	3118	2970	2.28
29	A"	3073	2927	8.87
30	A"	1507	1436	8.58
31	A"	1490	1419	15.50
32	A"	1329	1266	0.11
33	A"	1256	1196	0.01
34	A"	1145	1091	0.81
35	A"	982	935	1.00
36	A"	831	791	0.36
37	A"	718	684	3.69
38	A"	473	451	0.08
39	A"	217	207	0.00
40	A"	89	84	0.29
41	A"	33	31	0.90
42	A"	100i	95i	0.40

Unscaled Zero Point Vibrational Energy (zpe) 30981.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 29512.8 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 wB97X-D/cc-pVDZ

A	B	C
0.27826	0.05975	0.05104

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.411	1.358	0.000
C2	-1.469	0.156	0.000
C3	0.000	0.567	0.000
C4	0.989	-0.584	0.000
C5	2.453	-0.202	0.000
O6	0.628	-1.743	0.000
H7	-3.461	1.047	0.000
H8	-2.256	1.988	0.883
H9	-2.256	1.988	-0.883
H10	-1.665	-0.478	0.872
H11	-1.665	-0.478	-0.872
H12	0.224	1.196	-0.873
H13	0.224	1.196	0.873
H14	3.086	-1.091	0.000
H15	2.689	0.405	-0.881
H16	2.689	0.405	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5275	2.5378	3.9158	5.1087	4.3420	1.0945	1.0961	1.0961	2.1651	2.1651	2.7812	2.7812	6.0183	5.2627	5.2627
C2	1.5275		1.5258	2.5670	3.9389	2.8289	2.1818	2.1809	2.1809	1.0951	1.0951	2.1711	2.1711	4.7229	4.2577	4.2577
C3	2.5378	1.5258		1.5176	2.5711	2.3939	3.4938	2.8085	2.8085	2.1500	2.1500	1.0992	1.0992	3.5033	2.8341	2.8341
C4	3.9158	2.5670	1.5176		1.5137	1.2139	4.7391	4.2336	4.2336	2.7950	2.7950	2.1253	2.1253	2.1576	2.1553	2.1553
C5	5.1087	3.9389	2.5711	1.5137		2.3893	6.0445	5.2680	5.2680	4.2183	4.2183	2.7723	2.7723	1.0912	1.0957	1.0957
O6	4.3420	2.8289	2.3939	1.2139	2.3893		4.9497	4.7974	4.7974	2.7597	2.7597	3.0928	3.0928	2.5434	3.1048	3.1048
H7	1.0945	2.1818	3.4938	4.7391	6.0445	4.9497		1.7658	1.7658	2.5121	2.5121	3.7900	3.7900	6.8871	6.2454	6.2454
H8	1.0961	2.1809	2.8085	4.2336	5.2680	4.7974	1.7658		1.7669	2.5356	3.0838	3.1403	2.6034	6.2286	5.4834	5.1916
H9	1.0961	2.1809	2.8085	4.2336	5.2680	4.7974	1.7658	1.7669		3.0838	2.5356	2.6034	3.1403	6.2286	5.1916	5.4834
H10	2.1651	1.0951	2.1500	2.7950	4.2183	2.7597	2.5121	2.5356	3.0838		1.7434	3.0683	2.5242	4.8688	4.7754	4.4420
H11	2.1651	1.0951	2.1500	2.7950	4.2183	2.7597	2.5121	3.0838	2.5356	1.7434		2.5242	3.0683	4.8688	4.4420	4.7754
H12	2.7812	2.1711	1.0992	2.1253	2.7723	3.0928	3.7900	3.1403	2.6034	3.0683	2.5242		1.7454	3.7661	2.5883	3.1267
H13	2.7812	2.1711	1.0992	2.1253	2.7723	3.0928	3.7900	2.6034	3.1403	2.5242	3.0683	1.7454		3.7661	3.1267	2.5883
H14	6.0183	4.7229	3.5033	2.1576	1.0912	2.5434	6.8871	6.2286	6.2286	4.8688	4.8688	3.7661	3.7661		1.7813	1.7813
H15	5.2627	4.2577	2.8341	2.1553	1.0957	3.1048	6.2454	5.4834	5.1916	4.7754	4.4420	2.5883	3.1267	1.7813		1.7627
H16	5.2627	4.2577	2.8341	2.1553	1.0957	3.1048	6.2454	5.1916	5.4834	4.4420	4.7754	3.1267	2.5883	1.7813	1.7627

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	112.439	C1	C2	H10	110.198
C1	C2	H11	110.198	C2	C1	H7	111.567
C2	C1	H8	111.393	C2	C1	H9	111.393
C2	C3	C4	115.020	C2	C3	H12	110.548
C2	C3	H13	110.548	C3	C2	H10	109.131
C3	C2	H11	109.131	C3	C4	C5	116.029
C3	C4	O6	122.031	C4	C3	H12	107.541
C4	C3	H13	107.541	C4	C5	H14	110.804
C4	C5	H15	110.350	C4	C5	H16	110.350
C5	C4	O6	121.940	H7	C1	H8	107.425
H7	C1	H9	107.425	H8	C1	H9	107.412
H10	C2	H11	105.500	H12	C3	H13	105.114
H14	C5	H15	109.075	H14	C5	H16	109.075
H15	C5	H16	107.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.580
2	C	-0.176
3	C	-0.358
4	C	0.423
5	C	-0.570
6	O	-0.425
7	H	0.162
8	H	0.151
9	H	0.151
10	H	0.170
11	H	0.170
12	H	0.168
13	H	0.168
14	H	0.196
15	H	0.174
16	H	0.174

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

	x	y	z	Total
	0.761	2.879	0.000	2.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.216	1.546	0.000
y	1.546	-44.890	0.000
z	0.000	0.000	-37.219

Traceless
	x	y	z
x	5.838	1.546	0.000
y	1.546	-8.673	0.000
z	0.000	0.000	2.835

Polar
3z²-r²	5.670
x²-y²	9.674
xy	1.546
xz	0.000
yz	0.000

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

	x	y	z
x	10.249	-0.287	0.000
y	-0.287	9.594	0.000
z	0.000	0.000	7.444

<r²> (average value of r²) Å²

<r²>	228.456
(<r²>)^1/2	15.115

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-271.720125
Energy at 298.15K
HF Energy	-271.720125
Nuclear repulsion energy	235.718004

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3034	9.21
2	A'	3138	2990	37.92
3	A'	3085	2939	16.95
4	A'	3061	2916	7.80
5	A'	3053	2908	35.32
6	A'	3036	2892	14.88
7	A'	1838	1751	179.89
8	A'	1507	1435	7.12
9	A'	1492	1421	3.08
10	A'	1470	1401	22.21
11	A'	1455	1386	3.43
12	A'	1425	1357	39.75
13	A'	1416	1349	22.04
14	A'	1397	1330	26.86
15	A'	1330	1266	14.40
16	A'	1195	1139	56.95
17	A'	1140	1086	0.01
18	A'	1068	1017	0.12
19	A'	969	923	2.45
20	A'	919	876	8.90
21	A'	836	797	1.18
22	A'	600	572	11.81
23	A'	402	383	1.19
24	A'	343	327	2.61
25	A'	170	162	5.36
26	A"	3141	2992	62.89
27	A"	3135	2987	5.20
28	A"	3118	2970	2.25
29	A"	3073	2927	8.88
30	A"	1507	1436	8.59
31	A"	1490	1419	15.49
32	A"	1329	1266	0.11
33	A"	1256	1196	0.01
34	A"	1145	1091	0.81
35	A"	982	935	1.00
36	A"	831	791	0.36
37	A"	719	684	3.69
38	A"	473	451	0.07
39	A"	217	207	0.00
40	A"	88	84	0.29
41	A"	33	32	0.90
42	A"	99i	95i	0.40

Unscaled Zero Point Vibrational Energy (zpe) 30981.9 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 29513.4 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 wB97X-D/cc-pVDZ

A	B	C
0.27827	0.05974	0.05103

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.413	1.354	0.000
C2	-1.466	0.154	0.000
C3	0.000	0.576	0.000
C4	0.988	-0.575	0.000
C5	2.456	-0.213	0.000
O6	0.624	-1.735	0.000
H7	-3.458	1.031	0.000
H8	-2.258	1.982	0.885
H9	-2.258	1.982	-0.885
H10	-1.656	-0.478	0.873
H11	-1.656	-0.478	-0.873
H12	0.224	1.206	-0.873
H13	0.224	1.206	0.873
H14	3.063	-1.120	0.000
H15	2.695	0.391	-0.881
H16	2.695	0.391	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5282	2.5349	3.9099	5.1151	4.3312	1.0938	1.0958	1.0958	2.1658	2.1658	2.7816	2.7816	6.0087	5.2719	5.2719
C2	1.5282		1.5257	2.5604	3.9397	2.8170	2.1761	2.1795	2.1795	1.0946	1.0946	2.1742	2.1742	4.7052	4.2602	4.2602
C3	2.5349	1.5257		1.5173	2.5802	2.3938	3.4875	2.8031	2.8031	2.1486	2.1486	1.0995	1.0995	3.5014	2.8416	2.8416
C4	3.9099	2.5604	1.5173		1.5122	1.2157	4.7272	4.2261	4.2261	2.7865	2.7865	2.1259	2.1259	2.1454	2.1506	2.1506
C5	5.1151	3.9397	2.5802	1.5122		2.3822	6.0437	5.2753	5.2753	4.2126	4.2126	2.7855	2.7855	1.0906	1.0952	1.0952
O6	4.3312	2.8170	2.3938	1.2157	2.3822		4.9303	4.7855	4.7855	2.7458	2.7458	3.0940	3.0940	2.5163	3.0968	3.0968
H7	1.0938	2.1761	3.4875	4.7272	6.0437	4.9303		1.7679	1.7679	2.5071	2.5071	3.7882	3.7882	6.8666	6.2485	6.2485
H8	1.0958	2.1795	2.8031	4.2261	5.2753	4.7855	1.7679		1.7693	2.5324	3.0827	3.1388	2.6009	6.2225	5.4939	5.2024
H9	1.0958	2.1795	2.8031	4.2261	5.2753	4.7855	1.7679	1.7693		3.0827	2.5324	2.6009	3.1388	6.2225	5.2024	5.4939
H10	2.1658	1.0946	2.1486	2.7865	4.2126	2.7458	2.5071	2.5324	3.0827		1.7466	3.0695	2.5247	4.8423	4.7716	4.4373
H11	2.1658	1.0946	2.1486	2.7865	4.2126	2.7458	2.5071	3.0827	2.5324	1.7466		2.5247	3.0695	4.8423	4.4373	4.7716
H12	2.7816	2.1742	1.0995	2.1259	2.7855	3.0940	3.7882	3.1388	2.6009	3.0695	2.5247		1.7450	3.7724	2.6017	3.1376
H13	2.7816	2.1742	1.0995	2.1259	2.7855	3.0940	3.7882	2.6009	3.1388	2.5247	3.0695	1.7450		3.7724	3.1376	2.6017
H14	6.0087	4.7052	3.5014	2.1454	1.0906	2.5163	6.8666	6.2225	6.2225	4.8423	4.8423	3.7724	3.7724		1.7874	1.7874
H15	5.2719	4.2602	2.8416	2.1506	1.0952	3.0968	6.2485	5.4939	5.2024	4.7716	4.4373	2.6017	3.1376	1.7874		1.7626
H16	5.2719	4.2602	2.8416	2.1506	1.0952	3.0968	6.2485	5.2024	5.4939	4.4373	4.7716	3.1376	2.6017	1.7874	1.7626

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	112.207	C1	C2	H10	110.232
C1	C2	H11	110.232	C2	C1	H7	111.101
C2	C1	H8	111.258	C2	C1	H9	111.258
C2	C3	C4	114.573	C2	C3	H12	110.780
C2	C3	H13	110.780	C3	C2	H10	109.061
C3	C2	H11	109.061	C3	C4	C5	116.788
C3	C4	O6	121.912	C4	C3	H12	107.583
C4	C3	H13	107.583	C4	C5	H14	109.972
C4	C5	H15	110.109	C4	C5	H16	110.109
C5	C4	O6	121.300	H7	C1	H8	107.687
H7	C1	H9	107.687	H8	C1	H9	107.675
H10	C2	H11	105.839	H12	C3	H13	105.035
H14	C5	H15	109.721	H14	C5	H16	109.721
H15	C5	H16	107.165

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.580
2	C	-0.176
3	C	-0.358
4	C	0.423
5	C	-0.570
6	O	-0.425
7	H	0.162
8	H	0.151
9	H	0.151
10	H	0.170
11	H	0.170
12	H	0.168
13	H	0.168
14	H	0.196
15	H	0.174
16	H	0.174

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

	x	y	z	Total
	0.760	2.879	0.000	2.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.216	1.545	0.000
y	1.545	-44.891	0.000
z	0.000	0.000	-37.219

Traceless
	x	y	z
x	5.839	1.545	0.000
y	1.545	-8.674	0.000
z	0.000	0.000	2.834

Polar
3z²-r²	5.669
x²-y²	9.675
xy	1.545
xz	0.000
yz	0.000

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

	x	y	z
x	10.249	-0.287	0.000
y	-0.287	9.595	0.000
z	0.000	0.000	7.444

<r²> (average value of r²) Å²

<r²>	228.464
(<r²>)^1/2	15.115

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

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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