CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-309.746673
Energy at 298.15K	-309.758660
Nuclear repulsion energy	305.926616

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3019	3024	19.43
2	A'	2985	2990	57.21
3	A'	2980	2985	52.49
4	A'	2940	2944	46.72
5	A'	2926	2931	16.35
6	A'	2925	2930	14.66
7	A'	1722	1725	170.08
8	A'	1436	1439	0.30
9	A'	1420	1422	5.69
10	A'	1400	1402	5.02
11	A'	1329	1331	10.67
12	A'	1292	1294	2.19
13	A'	1225	1227	0.20
14	A'	1201	1203	1.06
15	A'	1093	1095	0.35
16	A'	995	996	3.81
17	A'	970	972	0.55
18	A'	849	850	2.88
19	A'	817	818	0.23
20	A'	721	722	4.57
21	A'	633	634	0.96
22	A'	466	467	0.17
23	A'	395	396	0.94
24	A'	300	300	0.09
25	A'	97	97	1.83
26	A"	3017	3022	26.72
27	A"	2980	2985	41.29
28	A"	2937	2942	20.21
29	A"	2919	2923	2.44
30	A"	1420	1422	3.05
31	A"	1392	1394	5.30
32	A"	1329	1331	0.08
33	A"	1317	1319	8.60
34	A"	1281	1283	10.42
35	A"	1242	1244	0.10
36	A"	1191	1193	25.81
37	A"	1087	1089	24.27
38	A"	1051	1052	0.45
39	A"	1024	1026	8.76
40	A"	891	893	2.84
41	A"	868	869	3.20
42	A"	734	735	6.25
43	A"	473	474	7.93
44	A"	403	404	2.17
45	A"	174	174	0.59

Unscaled Zero Point Vibrational Energy (zpe) 31931.9 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 31983.0 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-pVDZ

A	B	C
0.13761	0.08104	0.05681

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.417	1.097	0.000
C2	0.160	0.503	1.295
C3	0.160	0.503	-1.295
C4	0.160	-1.051	1.275
C5	0.160	-1.051	-1.275
C6	0.835	-1.603	0.000
O7	-1.276	1.974	0.000
H8	-0.408	0.913	2.152
H9	1.211	0.862	1.384
H10	-0.408	0.913	-2.152
H11	1.211	0.862	-1.384
H12	-0.891	-1.413	1.321
H13	0.665	-1.437	2.185
H14	-0.891	-1.413	-1.321
H15	0.665	-1.437	-2.185
H16	0.799	-2.713	0.000
H17	1.913	-1.322	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5370	1.5370	2.5634	2.5634	2.9764	1.2273	2.1601	2.1499	2.1601	2.1499	2.8757	3.5161	2.8757	3.5161	3.9991	3.3589
C2	1.5370		2.5902	1.5542	3.0035	2.5634	2.4291	1.1070	1.1148	3.5178	2.9000	2.1861	2.1932	3.4088	4.0161	3.5256	2.8432
C3	1.5370	2.5902		3.0035	1.5542	2.5634	2.4291	3.5178	2.9000	1.1070	1.1148	3.4088	4.0161	2.1861	2.1932	3.5256	2.8432
C4	2.5634	1.5542	3.0035		2.5503	1.5451	3.5826	2.2247	2.1858	3.9908	3.4402	1.1127	1.1099	2.8238	3.5180	2.1903	2.1849
C5	2.5634	3.0035	1.5542	2.5503		1.5451	3.5826	3.9908	3.4402	2.2247	2.1858	2.8238	3.5180	1.1127	1.1099	2.1903	2.1849
C6	2.9764	2.5634	2.5634	1.5451	1.5451		4.1535	3.5371	2.8521	3.5371	2.8521	2.1819	2.1980	2.1819	2.1980	1.1102	1.1138
O7	1.2273	2.4291	2.4291	3.5826	3.5826	4.1535		2.5514	3.0555	2.5514	3.0555	3.6559	4.4912	3.6559	4.4912	5.1255	4.5862
H8	2.1601	1.1070	3.5178	2.2247	3.9908	3.5371	2.5514		1.7935	4.3045	3.8895	2.5176	2.5834	4.2080	5.0483	4.3862	3.8753
H9	2.1499	1.1148	2.9000	2.1858	3.4402	2.8521	3.0555	1.7935		3.8895	2.7672	3.0990	2.4952	4.1125	4.2801	3.8556	2.6794
H10	2.1601	3.5178	1.1070	3.9908	2.2247	3.5371	2.5514	4.3045	3.8895		1.7935	4.2080	5.0483	2.5176	2.5834	4.3862	3.8753
H11	2.1499	2.9000	1.1148	3.4402	2.1858	2.8521	3.0555	3.8895	2.7672	1.7935		4.1125	4.2801	3.0990	2.4952	3.8556	2.6794
H12	2.8757	2.1861	3.4088	1.1127	2.8238	2.1819	3.6559	2.5176	3.0990	4.2080	4.1125		1.7801	2.6413	3.8355	2.5080	3.1010
H13	3.5161	2.1932	4.0161	1.1099	3.5180	2.1980	4.4912	2.5834	2.4952	5.0483	4.2801	1.7801		3.8355	4.3701	2.5340	2.5191
H14	2.8757	3.4088	2.1861	2.8238	1.1127	2.1819	3.6559	4.2080	4.1125	2.5176	3.0990	2.6413	3.8355		1.7801	2.5080	3.1010
H15	3.5161	4.0161	2.1932	3.5180	1.1099	2.1980	4.4912	5.0483	4.2801	2.5834	2.4952	3.8355	4.3701	1.7801		2.5340	2.5191
H16	3.9991	3.5256	3.5256	2.1903	2.1903	1.1102	5.1255	4.3862	3.8556	4.3862	3.8556	2.5080	2.5340	2.5080	2.5340		1.7815
H17	3.3589	2.8432	2.8432	2.1849	2.1849	1.1138	4.5862	3.8753	2.6794	3.8753	2.6794	3.1010	2.5191	3.1010	2.5191	1.7815

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.043	C1	C2	H8	108.470
C1	C2	H9	107.259	C1	C3	C5	112.043
C1	C3	H10	108.470	C1	C3	H11	107.259
C2	C1	C3	114.830	C2	C1	O7	122.585
C2	C4	C6	111.599	C2	C4	H12	108.989
C2	C4	H13	109.698	C3	C1	O7	122.585
C3	C5	C6	111.599	C3	C5	H14	108.989
C3	C5	H15	109.698	C4	C2	H8	112.352
C4	C2	H9	108.848	C4	C6	C5	111.229
C4	C6	H16	110.074	C4	C6	H17	109.442
C5	C3	H10	112.352	C5	C3	H11	108.848
C5	C6	H16	110.074	C5	C6	H17	109.442
C6	C4	H12	109.275	C6	C4	H13	110.694
C6	C5	H14	109.275	C6	C5	H15	110.694
H8	C2	H9	107.654	H10	C3	H11	107.654
H12	C4	H13	106.435	H14	C5	H15	106.435
H16	C6	H17	106.460

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.004
2	C	0.063
3	C	0.063
4	C	0.029
5	C	0.029
6	C	0.030
7	O	-0.172
8	H	-0.008
9	H	0.012
10	H	-0.008
11	H	0.012
12	H	0.001
13	H	-0.012
14	H	0.001
15	H	-0.012
16	H	-0.014
17	H	-0.010

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

	x	y	z	Total
	1.850	-2.145	0.000	2.832
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.424	4.275	0.000
y	4.275	-48.253	0.000
z	0.000	0.000	-42.297

Traceless
	x	y	z
x	-0.149	4.275	0.000
y	4.275	-4.392	0.000
z	0.000	0.000	4.542

Polar
3z²-r²	9.084
x²-y²	2.829
xy	4.275
xz	0.000
yz	0.000

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

	x	y	z
x	9.183	-1.138	0.000
y	-1.138	10.481	0.000
z	0.000	0.000	10.593

<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-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: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)