CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-309.775053
Energy at 298.15K	-309.787205
Nuclear repulsion energy

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3016	13.78
2	A'	3118	2987	44.23
3	A'	3111	2980	41.48
4	A'	3061	2933	43.33
5	A'	3051	2922	9.78
6	A'	3047	2919	20.41
7	A'	1817	1740	235.30
8	A'	1484	1421	1.20
9	A'	1467	1405	9.87
10	A'	1448	1387	9.68
11	A'	1366	1308	3.85
12	A'	1333	1277	3.71
13	A'	1267	1213	0.20
14	A'	1233	1181	0.85
15	A'	1127	1079	0.42
16	A'	1037	993	2.33
17	A'	1004	961	1.01
18	A'	868	832	1.63
19	A'	858	822	2.39
20	A'	767	734	2.88
21	A'	660	633	1.97
22	A'	462	442	0.40
23	A'	397	380	1.43
24	A'	297	285	0.22
25	A'	90	86	3.80
26	A"	3148	3015	19.46
27	A"	3114	2983	33.88
28	A"	3060	2931	20.39
29	A"	3045	2917	2.42
30	A"	1470	1408	6.86
31	A"	1438	1378	9.90
32	A"	1378	1320	5.33
33	A"	1357	1300	15.35
34	A"	1335	1279	10.98
35	A"	1278	1225	0.72
36	A"	1236	1184	18.37
37	A"	1151	1103	10.48
38	A"	1089	1043	3.15
39	A"	1050	1006	3.15
40	A"	928	889	6.61
41	A"	896	858	0.05
42	A"	753	721	3.57
43	A"	490	469	10.96
44	A"	407	390	2.07
45	A"	175	167	0.85

Unscaled Zero Point Vibrational Energy (zpe) 33158.0 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 31762.1 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 B1B95/aug-cc-pVDZ

A	B	C
0.14143	0.08409	0.05897

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.415	-1.069	0.000
C2	-0.162	-0.502	1.275
C3	-0.162	-0.502	-1.275
C4	-0.162	1.029	1.255
C5	-0.162	1.029	-1.255
C6	-0.836	1.566	0.000
O7	1.285	-1.913	0.000
H8	0.399	-0.906	2.122
H9	-1.200	-0.858	1.352
H10	0.399	-0.906	-2.122
H11	-1.200	-0.858	-1.352
H12	0.876	1.388	1.293
H13	-0.659	1.408	2.155
H14	0.876	1.388	-1.293
H15	-0.659	1.408	-2.155
H16	-0.811	2.662	0.000
H17	-1.896	1.273	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5098	1.5098	2.5110	2.5110	2.9165	1.2126	2.1282	2.1169	2.1282	2.1169	2.8143	3.4540	2.8143	3.4540	3.9273	3.2899
C2	1.5098		2.5503	1.5308	2.9568	2.5214	2.3897	1.0933	1.1006	3.4667	2.8474	2.1563	2.1609	3.3534	3.9572	3.4729	2.7900
C3	1.5098	2.5503		2.9568	1.5308	2.5214	2.3897	3.4667	2.8474	1.0933	1.1006	3.3534	3.9572	2.1563	2.1609	3.4729	2.7900
C4	2.5110	1.5308	2.9568		2.5094	1.5223	3.5102	2.1935	2.1560	3.9320	3.3815	1.0985	1.0960	2.7743	3.4663	2.1599	2.1542
C5	2.5110	2.9568	1.5308	2.5094		1.5223	3.5102	3.9320	3.3815	2.1935	2.1560	2.7743	3.4663	1.0985	1.0960	2.1599	2.1542
C6	2.9165	2.5214	2.5214	1.5223	1.5223		4.0747	3.4845	2.8000	3.4845	2.8000	2.1521	2.1677	2.1521	2.1677	1.0964	1.0999
O7	1.2126	2.3897	2.3897	3.5102	3.5102	4.0747		2.5102	3.0196	2.5102	3.0196	3.5692	4.4105	3.5692	4.4105	5.0328	4.5024
H8	2.1282	1.0933	3.4667	2.1935	3.9320	3.4845	2.5102		1.7756	4.2439	3.8248	2.4860	2.5452	4.1419	4.9766	4.3248	3.8106
H9	2.1169	1.1006	2.8474	2.1560	3.3815	2.8000	3.0196	1.7756		3.8248	2.7043	3.0594	2.4645	4.0439	4.2104	3.7915	2.6184
H10	2.1282	3.4667	1.0933	3.9320	2.1935	3.4845	2.5102	4.2439	3.8248		1.7756	4.1419	4.9766	2.4860	2.5452	4.3248	3.8106
H11	2.1169	2.8474	1.1006	3.3815	2.1560	2.8000	3.0196	3.8248	2.7043	1.7756		4.0439	4.2104	3.0594	2.4645	3.7915	2.6184
H12	2.8143	2.1563	3.3534	1.0985	2.7743	2.1521	3.5692	2.4860	3.0594	4.1419	4.0439		1.7600	2.5862	3.7739	2.4779	3.0602
H13	3.4540	2.1609	3.9572	1.0960	3.4663	2.1677	4.4105	2.5452	2.4645	4.9766	4.2104	1.7600		3.7739	4.3094	2.4978	2.4880
H14	2.8143	3.3534	2.1563	2.7743	1.0985	2.1521	3.5692	4.1419	4.0439	2.4860	3.0594	2.5862	3.7739		1.7600	2.4779	3.0602
H15	3.4540	3.9572	2.1609	3.4663	1.0960	2.1677	4.4105	4.9766	4.2104	2.5452	2.4645	3.7739	4.3094	1.7600		2.4978	2.4880
H16	3.9273	3.4729	3.4729	2.1599	2.1599	1.0964	5.0328	4.3248	3.7915	4.3248	3.7915	2.4779	2.4978	2.4779	2.4978		1.7623
H17	3.2899	2.7900	2.7900	2.1542	2.1542	1.0999	4.5024	3.8106	2.6184	3.8106	2.6184	3.0602	2.4880	3.0602	2.4880	1.7623

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.342	C1	C2	H8	108.623
C1	C2	H9	107.339	C1	C3	C5	111.342
C1	C3	H10	108.623	C1	C3	H11	107.339
C2	C1	C3	115.249	C2	C1	O7	122.375
C2	C4	C6	111.356	C2	C4	H12	109.084
C2	C4	H13	109.587	C3	C1	O7	122.375
C3	C5	C6	111.356	C3	C5	H14	109.084
C3	C5	H15	109.587	C4	C2	H8	112.349
C4	C2	H9	108.947	C4	C6	C5	111.022
C4	C6	H16	110.077	C4	C6	H17	109.423
C5	C3	H10	112.349	C5	C3	H11	108.947
C5	C6	H16	110.077	C5	C6	H17	109.423
C6	C4	H12	109.333	C6	C4	H13	110.716
C6	C5	H14	109.333	C6	C5	H15	110.716
H8	C2	H9	108.066	H10	C3	H11	108.066
H12	C4	H13	106.637	H14	C5	H15	106.637
H16	C6	H17	106.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.251
2	C	0.680
3	C	0.680
4	C	0.680
5	C	0.680
6	C	0.706
7	O	-0.590
8	H	-0.348
9	H	-0.212
10	H	-0.348
11	H	-0.212
12	H	-0.346
13	H	-0.318
14	H	-0.346
15	H	-0.318
16	H	-0.293
17	H	-0.346

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

	x	y	z	Total
	-2.271	2.546	0.000	3.412
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.893	-1.262	0.000
y	-1.262	11.304	0.000
z	0.000	0.000	11.091

<r²> (average value of r²) Å²

<r²>	207.150
(<r²>)^1/2	14.393

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

	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 C6H10O (cyclohexanone)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)