CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-308.043648
Energy at 298.15K	-308.055636
Nuclear repulsion energy	305.301250

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3045	3025	19.24
2	A'	3018	2998	53.58
3	A'	3003	2983	40.30
4	A'	2970	2951	21.47
5	A'	2963	2943	9.17
6	A'	2958	2938	15.81
7	A'	1668	1657	105.17
8	A'	1519	1509	3.34
9	A'	1509	1500	9.05
10	A'	1488	1479	9.36
11	A'	1362	1353	2.87
12	A'	1332	1323	5.64
13	A'	1255	1247	2.62
14	A'	1237	1229	0.84
15	A'	1118	1110	1.74
16	A'	1005	998	2.45
17	A'	969	962	3.54
18	A'	869	864	4.18
19	A'	801	796	0.14
20	A'	714	709	4.74
21	A'	637	633	0.81
22	A'	471	468	0.11
23	A'	394	392	0.71
24	A'	296	294	0.09
25	A'	99	98	1.05
26	A"	3043	3023	24.52
27	A"	3009	2989	27.80
28	A"	2970	2951	24.81
29	A"	2955	2936	2.11
30	A"	1508	1498	3.82
31	A"	1478	1469	6.18
32	A"	1364	1356	1.46
33	A"	1357	1348	0.13
34	A"	1308	1299	5.65
35	A"	1291	1283	0.15
36	A"	1211	1203	22.23
37	A"	1116	1109	11.49
38	A"	1058	1051	21.67
39	A"	1016	1009	19.85
40	A"	913	907	0.48
41	A"	857	851	5.34
42	A"	750	745	9.26
43	A"	459	456	7.43
44	A"	402	399	1.79
45	A"	172	171	0.78

Unscaled Zero Point Vibrational Energy (zpe) 32465.8 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 32254.8 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 BLYP/3-21G*

A	B	C
0.13596	0.08078	0.05722

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	-1.081	0.000
C2	-0.188	-0.531	1.286
C3	-0.188	-0.531	-1.286
C4	-0.188	1.036	1.279
C5	-0.188	1.036	-1.279
C6	-0.885	1.583	0.000
O7	1.415	-1.879	0.000
H8	0.360	-0.930	2.153
H9	-1.237	-0.883	1.329
H10	0.360	-0.930	-2.153
H11	-1.237	-0.883	-1.329
H12	0.856	1.396	1.309
H13	-0.698	1.408	2.185
H14	0.856	1.396	-1.309
H15	-0.698	1.408	-2.185
H16	-0.859	2.687	0.000
H17	-1.946	1.272	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5412	1.5412	2.5565	2.5565	2.9832	1.2458	2.1605	2.1632	2.1605	2.1632	2.8296	3.5074	2.8296	3.5074	3.9911	3.3642
C2	1.5412		2.5728	1.5670	3.0062	2.5706	2.4580	1.1006	1.1069	3.5057	2.8401	2.1917	2.1964	3.3968	4.0083	3.5295	2.8278
C3	1.5412	2.5728		3.0062	1.5670	2.5706	2.4580	3.5057	2.8401	1.1006	1.1069	3.3968	4.0083	2.1917	2.1964	3.5295	2.8278
C4	2.5565	1.5670	3.0062		2.5583	1.5558	3.5643	2.2203	2.1873	3.9932	3.4039	1.1047	1.1035	2.8137	3.5209	2.1932	2.1869
C5	2.5565	3.0062	1.5670	2.5583		1.5558	3.5643	3.9932	3.4039	2.2203	2.1873	2.8137	3.5209	1.1047	1.1035	2.1932	2.1869
C6	2.9832	2.5706	2.5706	1.5558	1.5558		4.1561	3.5356	2.8234	3.5356	2.8234	2.1857	2.1998	2.1857	2.1998	1.1041	1.1060
O7	1.2458	2.4580	2.4580	3.5643	3.5643	4.1561		2.5783	3.1289	2.5783	3.1289	3.5711	4.4763	3.5711	4.4763	5.1005	4.6072
H8	2.1605	1.1006	3.5057	2.2203	3.9932	3.5356	2.5783		1.7976	4.3060	3.8316	2.5235	2.5659	4.2000	5.0398	4.3819	3.8477
H9	2.1632	1.1069	2.8401	2.1873	3.4039	2.8234	3.1289	1.7976		3.8316	2.6589	3.0940	2.5037	4.0660	4.2293	3.8278	2.6296
H10	2.1605	3.5057	1.1006	3.9932	2.2203	3.5356	2.5783	4.3060	3.8316		1.7976	4.2000	5.0398	2.5235	2.5659	4.3819	3.8477
H11	2.1632	2.8401	1.1069	3.4039	2.1873	2.8234	3.1289	3.8316	2.6589	1.7976		4.0660	4.2293	3.0940	2.5037	3.8278	2.6296
H12	2.8296	2.1917	3.3968	1.1047	2.8137	2.1857	3.5711	2.5235	3.0940	4.2000	4.0660		1.7833	2.6177	3.8234	2.5136	3.0951
H13	3.5074	2.1964	4.0083	1.1035	3.5209	2.1998	4.4763	2.5659	2.5037	5.0398	4.2293	1.7833		3.8234	4.3696	2.5368	2.5201
H14	2.8296	3.3968	2.1917	2.8137	1.1047	2.1857	3.5711	4.2000	4.0660	2.5235	3.0940	2.6177	3.8234		1.7833	2.5136	3.0951
H15	3.5074	4.0083	2.1964	3.5209	1.1035	2.1998	4.4763	5.0398	4.2293	2.5659	2.5037	3.8234	4.3696	1.7833		2.5368	2.5201
H16	3.9911	3.5295	3.5295	2.1932	2.1932	1.1041	5.1005	4.3819	3.8278	4.3819	3.8278	2.5136	2.5368	2.5136	2.5368		1.7843
H17	3.3642	2.8278	2.8278	2.1869	2.1869	1.1060	4.6072	3.8477	2.6296	3.8477	2.6296	3.0951	2.5201	3.0951	2.5201	1.7843

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.671	C1	C2	H8	108.589
C1	C2	H9	108.437	C1	C3	C5	110.671
C1	C3	H10	108.589	C1	C3	H11	108.437
C2	C1	C3	113.170	C2	C1	O7	123.413
C2	C4	C6	110.812	C2	C4	H12	109.012
C2	C4	H13	109.440	C3	C1	O7	123.413
C3	C5	C6	110.812	C3	C5	H14	109.012
C3	C5	H15	109.440	C4	C2	H8	111.481
C4	C2	H9	108.554	C4	C6	C5	110.609
C4	C6	H16	109.928	C4	C6	H17	109.324
C5	C3	H10	111.481	C5	C3	H11	108.554
C5	C6	H16	109.928	C5	C6	H17	109.324
C6	C4	H12	109.309	C6	C4	H13	110.474
C6	C5	H14	109.309	C6	C5	H15	110.474
H8	C2	H9	109.047	H10	C3	H11	109.047
H12	C4	H13	107.726	H14	C5	H15	107.726
H16	C6	H17	107.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.411
2	C	-0.417
3	C	-0.417
4	C	-0.341
5	C	-0.341
6	C	-0.341
7	O	-0.411
8	H	0.197
9	H	0.191
10	H	0.197
11	H	0.191
12	H	0.183
13	H	0.183
14	H	0.183
15	H	0.183
16	H	0.179
17	H	0.172

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

	x	y	z	Total
	-1.959	1.975	0.000	2.782
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.699	4.291	0.000
y	4.291	-47.092	0.000
z	0.000	0.000	-41.912

Traceless
	x	y	z
x	-1.197	4.291	0.000
y	4.291	-3.287	0.000
z	0.000	0.000	4.484

Polar
3z²-r²	8.968
x²-y²	1.394
xy	4.291
xz	0.000
yz	0.000

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

	x	y	z
x	8.351	-1.168	0.000
y	-1.168	9.181	0.000
z	0.000	0.000	9.187

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: BLYP/3-21G*

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: BLYP/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)