CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-309.855540
Energy at 298.15K	-309.867534
Nuclear repulsion energy	307.131900

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3019	3009	16.41
2	A'	2985	2976	58.14
3	A'	2979	2970	54.05
4	A'	2947	2938	44.44
5	A'	2932	2923	14.93
6	A'	2929	2921	10.37
7	A'	1701	1695	189.16
8	A'	1471	1467	1.23
9	A'	1459	1455	6.70
10	A'	1436	1432	6.35
11	A'	1341	1337	4.98
12	A'	1302	1298	4.54
13	A'	1234	1230	0.02
14	A'	1215	1211	1.58
15	A'	1104	1101	0.39
16	A'	993	990	3.66
17	A'	966	963	1.45
18	A'	854	852	3.43
19	A'	807	804	0.24
20	A'	717	714	5.80
21	A'	633	631	0.91
22	A'	468	467	0.16
23	A'	394	393	1.26
24	A'	296	295	0.12
25	A'	89	89	2.74
26	A"	3017	3008	26.47
27	A"	2980	2972	40.51
28	A"	2945	2936	18.99
29	A"	2924	2915	2.07
30	A"	1457	1453	3.45
31	A"	1428	1423	6.60
32	A"	1336	1332	0.45
33	A"	1332	1328	3.89
34	A"	1289	1285	8.19
35	A"	1254	1250	0.74
36	A"	1200	1196	26.57
37	A"	1088	1085	22.76
38	A"	1042	1039	2.02
39	A"	1028	1025	11.72
40	A"	893	891	1.38
41	A"	862	859	4.47
42	A"	736	734	7.31
43	A"	475	474	7.61
44	A"	407	406	2.29
45	A"	170	170	0.64

Unscaled Zero Point Vibrational Energy (zpe) 32065.7 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 31969.5 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/cc-pVTZ

A	B	C
0.13847	0.08161	0.05711

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.411	1.095	0.000
C2	0.158	0.503	1.292
C3	0.158	0.503	-1.292
C4	0.158	-1.048	1.274
C5	0.158	-1.048	-1.274
C6	0.825	-1.605	0.000
O7	-1.262	1.972	0.000
H8	-0.410	0.905	2.138
H9	1.198	0.860	1.389
H10	-0.410	0.905	-2.138
H11	1.198	0.860	-1.389
H12	-0.881	-1.406	1.327
H13	0.665	-1.426	2.172
H14	-0.881	-1.406	-1.327
H15	0.665	-1.426	-2.172
H16	0.776	-2.702	0.000
H17	1.894	-1.340	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5309	1.5309	2.5569	2.5569	2.9687	1.2226	2.1465	2.1379	2.1465	2.1379	2.8694	3.4968	2.8694	3.4968	3.9776	3.3522
C2	1.5309		2.5850	1.5517	2.9988	2.5611	2.4176	1.0953	1.1027	3.5005	2.8976	2.1740	2.1802	3.4038	3.9976	3.5109	2.8426
C3	1.5309	2.5850		2.9988	1.5517	2.5611	2.4176	3.5005	2.8976	1.0953	1.1027	3.4038	3.9976	2.1740	2.1802	3.5109	2.8426
C4	2.5569	1.5517	2.9988		2.5475	1.5416	3.5721	2.2105	2.1754	3.9724	3.4364	1.1002	1.0980	2.8232	3.5028	2.1768	2.1725
C5	2.5569	2.9988	1.5517	2.5475		1.5416	3.5721	3.9724	3.4364	2.2105	2.1754	2.8232	3.5028	1.1002	1.0980	2.1768	2.1725
C6	2.9687	2.5611	2.5611	1.5416	1.5416		4.1410	3.5210	2.8532	3.5210	2.8532	2.1702	2.1849	2.1702	2.1849	1.0984	1.1013
O7	1.2226	2.4176	2.4176	3.5721	3.5721	4.1410		2.5367	3.0360	2.5367	3.0360	3.6488	4.4694	3.6488	4.4694	5.0986	4.5747
H8	2.1465	1.0953	3.5005	2.2105	3.9724	3.5210	2.5367		1.7742	4.2762	3.8763	2.4942	2.5676	4.1915	5.0165	4.3577	3.8627
H9	2.1379	1.1027	2.8976	2.1754	3.4364	2.8532	3.0360	1.7742		3.8763	2.7777	3.0749	2.4744	4.1020	4.2646	3.8460	2.6927
H10	2.1465	3.5005	1.0953	3.9724	2.2105	3.5210	2.5367	4.2762	3.8763		1.7742	4.1915	5.0165	2.4942	2.5676	4.3577	3.8627
H11	2.1379	2.8976	1.1027	3.4364	2.1754	2.8532	3.0360	3.8763	2.7777	1.7742		4.1020	4.2646	3.0749	2.4744	3.8460	2.6927
H12	2.8694	2.1740	3.4038	1.1002	2.8232	2.1702	3.6488	2.4942	3.0749	4.1915	4.1020		1.7612	2.6537	3.8246	2.4867	3.0764
H13	3.4968	2.1802	3.9976	1.0980	3.5028	2.1849	4.4694	2.5676	2.4744	5.0165	4.2646	1.7612		3.8246	4.3433	2.5210	2.4970
H14	2.8694	3.4038	2.1740	2.8232	1.1002	2.1702	3.6488	4.1915	4.1020	2.4942	3.0749	2.6537	3.8246		1.7612	2.4867	3.0764
H15	3.4968	3.9976	2.1802	3.5028	1.0980	2.1849	4.4694	5.0165	4.2646	2.5676	2.4744	3.8246	4.3433	1.7612		2.5210	2.4970
H16	3.9776	3.5109	3.5109	2.1768	2.1768	1.0984	5.0986	4.3577	3.8460	4.3577	3.8460	2.4867	2.5210	2.4867	2.5210		1.7627
H17	3.3522	2.8426	2.8426	2.1725	2.1725	1.1013	4.5747	3.8627	2.6927	3.8627	2.6927	3.0764	2.4970	3.0764	2.4970	1.7627

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.080	C1	C2	H8	108.496
C1	C2	H9	107.420	C1	C3	C5	112.080
C1	C3	H10	108.496	C1	C3	H11	107.420
C2	C1	C3	115.181	C2	C1	O7	122.409
C2	C4	C6	111.777	C2	C4	H12	108.937
C2	C4	H13	109.548	C3	C1	O7	122.409
C3	C5	C6	111.777	C3	C5	H14	108.937
C3	C5	H15	109.548	C4	C2	H8	112.099
C4	C2	H9	108.905	C4	C6	C5	111.423
C4	C6	H16	109.949	C4	C6	H17	109.442
C5	C3	H10	112.099	C5	C3	H11	108.905
C5	C6	H16	109.949	C5	C6	H17	109.442
C6	C4	H12	109.327	C6	C4	H13	110.605
C6	C5	H14	109.327	C6	C5	H15	110.605
H8	C2	H9	107.641	H10	C3	H11	107.641
H12	C4	H13	106.491	H14	C5	H15	106.491
H16	C6	H17	106.509

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.184
2	C	-0.146
3	C	-0.146
4	C	-0.148
5	C	-0.148
6	C	-0.137
7	O	-0.254
8	H	0.085
9	H	0.078
10	H	0.085
11	H	0.078
12	H	0.077
13	H	0.084
14	H	0.077
15	H	0.084
16	H	0.083
17	H	0.064

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

	x	y	z	Total
	2.027	-2.389	0.000	3.133
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.024	4.730	0.000
y	4.730	-49.310	0.000
z	0.000	0.000	-42.456

Traceless
	x	y	z
x	-0.141	4.730	0.000
y	4.730	-5.070	0.000
z	0.000	0.000	5.211

Polar
3z²-r²	10.422
x²-y²	3.286
xy	4.730
xz	0.000
yz	0.000

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

	x	y	z
x	9.746	-1.207	0.000
y	-1.207	11.284	0.000
z	0.000	0.000	11.257

<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/cc-pVTZ

States and conformations

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All results from a given calculation for C6H10O (cyclohexanone)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)