CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-310.016263
Energy at 298.15K	-310.028443
HF Energy	-310.016263
Nuclear repulsion energy	309.657144

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	2984	14.00
2	A'	3067	2953	47.82
3	A'	3061	2946	49.41
4	A'	3024	2910	46.33
5	A'	3010	2898	9.56
6	A'	3007	2894	12.67
7	A'	1784	1717	222.06
8	A'	1508	1452	1.41
9	A'	1495	1439	8.25
10	A'	1474	1418	7.99
11	A'	1383	1331	3.21
12	A'	1346	1295	4.16
13	A'	1275	1227	0.18
14	A'	1250	1204	1.22
15	A'	1141	1098	0.36
16	A'	1028	989	3.32
17	A'	1002	964	1.06
18	A'	878	845	3.38
19	A'	841	810	0.22
20	A'	749	721	4.47
21	A'	657	633	1.49
22	A'	480	462	0.26
23	A'	405	390	1.42
24	A'	305	294	0.19
25	A'	92	89	3.56
26	A"	3099	2983	22.34
27	A"	3063	2949	37.82
28	A"	3021	2908	16.59
29	A"	3004	2892	2.11
30	A"	1494	1439	5.11
31	A"	1465	1410	8.23
32	A"	1379	1328	0.64
33	A"	1373	1322	4.78
34	A"	1337	1287	11.76
35	A"	1292	1243	1.45
36	A"	1243	1197	26.19
37	A"	1134	1091	20.33
38	A"	1081	1041	0.55
39	A"	1064	1024	7.34
40	A"	921	886	3.01
41	A"	897	864	3.35
42	A"	762	734	5.38
43	A"	494	475	9.32
44	A"	419	403	2.29
45	A"	177	171	0.73

Unscaled Zero Point Vibrational Energy (zpe) 33040.4 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 31804.7 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 B3LYP/Def2TZVPP

A	B	C
0.14068	0.08307	0.05810

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.389	1.091	0.000
C2	0.146	0.491	1.281
C3	0.146	0.491	-1.281
C4	0.146	-1.045	1.261
C5	0.146	-1.045	-1.261
C6	0.805	-1.604	0.000
O7	-1.202	1.994	0.000
H8	-0.431	0.887	2.118
H9	1.176	0.852	1.399
H10	-0.431	0.887	-2.118
H11	1.176	0.852	-1.399
H12	-0.889	-1.402	1.312
H13	0.646	-1.426	2.156
H14	-0.889	-1.402	-1.312
H15	0.646	-1.426	-2.156
H16	0.754	-2.697	0.000
H17	1.870	-1.342	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5124	1.5124	2.5375	2.5375	2.9472	1.2155	2.1285	2.1128	2.1285	2.1128	2.8615	3.4721	2.8615	3.4721	3.9563	3.3200
C2	1.5124		2.5623	1.5361	2.9698	2.5421	2.3913	1.0910	1.0983	3.4707	2.8944	2.1574	2.1657	3.3733	3.9670	3.4886	2.8238
C3	1.5124	2.5623		2.9698	1.5361	2.5421	2.3913	3.4707	2.8944	1.0910	1.0983	3.3733	3.9670	2.1574	2.1657	3.4886	2.8238
C4	2.5375	1.5361	2.9698		2.5213	1.5282	3.5560	2.1916	2.1636	3.9351	3.4261	1.0959	1.0940	2.7961	3.4738	2.1647	2.1567
C5	2.5375	2.9698	1.5361	2.5213		1.5282	3.5560	3.9351	3.4261	2.1916	2.1636	2.7961	3.4738	1.0959	1.0940	2.1647	2.1567
C6	2.9472	2.5421	2.5421	1.5282	1.5282		4.1199	3.4955	2.8509	3.4955	2.8509	2.1523	2.1688	2.1523	2.1688	1.0942	1.0971
O7	1.2155	2.3913	2.3913	3.5560	3.5560	4.1199		2.5116	2.9862	2.5116	2.9862	3.6547	4.4457	3.6547	4.4457	5.0825	4.5354
H8	2.1285	1.0910	3.4707	2.1916	3.9351	3.4955	2.5116		1.7605	4.2367	3.8675	2.4701	2.5523	4.1498	4.9780	4.3284	3.8407
H9	2.1128	1.0983	2.8944	2.1636	3.4261	2.8509	2.9862	1.7605		3.8675	2.7989	3.0585	2.4584	4.0866	4.2557	3.8381	2.6934
H10	2.1285	3.4707	1.0910	3.9351	2.1916	3.4955	2.5116	4.2367	3.8675		1.7605	4.1498	4.9780	2.4701	2.5523	4.3284	3.8407
H11	2.1128	2.8944	1.0983	3.4261	2.1636	2.8509	2.9862	3.8675	2.7989	1.7605		4.0866	4.2557	3.0585	2.4584	3.8381	2.6934
H12	2.8615	2.1574	3.3733	1.0959	2.7961	2.1523	3.6547	2.4701	3.0585	4.1498	4.0866		1.7521	2.6245	3.7928	2.4692	3.0562
H13	3.4721	2.1657	3.9670	1.0940	3.4738	2.1688	4.4457	2.5523	2.4584	4.9780	4.2557	1.7521		3.7928	4.3114	2.5045	2.4804
H14	2.8615	3.3733	2.1574	2.7961	1.0959	2.1523	3.6547	4.1498	4.0866	2.4701	3.0585	2.6245	3.7928		1.7521	2.4692	3.0562
H15	3.4721	3.9670	2.1657	3.4738	1.0940	2.1688	4.4457	4.9780	4.2557	2.5523	2.4584	3.7928	4.3114	1.7521		2.5045	2.4804
H16	3.9563	3.4886	3.4886	2.1647	2.1647	1.0942	5.0825	4.3284	3.8381	4.3284	3.8381	2.4692	2.5045	2.4692	2.5045		1.7556
H17	3.3200	2.8238	2.8238	2.1567	2.1567	1.0971	4.5354	3.8407	2.6934	3.8407	2.6934	3.0562	2.4804	3.0562	2.4804	1.7556

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.682	C1	C2	H8	108.605
C1	C2	H9	106.983	C1	C3	C5	112.682
C1	C3	H10	108.605	C1	C3	H11	106.983
C2	C1	C3	115.794	C2	C1	O7	122.103
C2	C4	C6	112.108	C2	C4	H12	108.959
C2	C4	H13	109.712	C3	C1	O7	122.103
C3	C5	C6	112.108	C3	C5	H14	108.959
C3	C5	H15	109.712	C4	C2	H8	111.948
C4	C2	H9	109.302	C4	C6	C5	111.158
C4	C6	H16	110.170	C4	C6	H17	109.372
C5	C3	H10	111.948	C5	C3	H11	109.302
C5	C6	H16	110.170	C5	C6	H17	109.372
C6	C4	H12	109.101	C6	C4	H13	110.504
C6	C5	H14	109.101	C6	C5	H15	110.504
H8	C2	H9	107.050	H10	C3	H11	107.050
H12	C4	H13	106.272	H14	C5	H15	106.272
H16	C6	H17	106.480

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.142
2	C	-0.106
3	C	-0.106
4	C	-0.127
5	C	-0.127
6	C	-0.117
7	O	-0.274
8	H	0.082
9	H	0.070
10	H	0.082
11	H	0.070
12	H	0.070
13	H	0.072
14	H	0.070
15	H	0.072
16	H	0.073
17	H	0.055

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

	x	y	z	Total
	2.149	-2.529	0.000	3.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.824	5.014	0.000
y	5.014	-49.302	0.000
z	0.000	0.000	-41.919

Traceless
	x	y	z
x	-0.213	5.014	0.000
y	5.014	-5.431	0.000
z	0.000	0.000	5.644

Polar
3z²-r²	11.288
x²-y²	3.478
xy	5.014
xz	0.000
yz	0.000

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

	x	y	z
x	9.577	-1.173	0.000
y	-1.173	11.027	0.000
z	0.000	0.000	10.829

<r²> (average value of r²) Å²

<r²>	209.399
(<r²>)^1/2	14.471

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)