CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-309.813925
Energy at 298.15K	-309.825898
Nuclear repulsion energy	306.426413

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3018	3011	24.16
2	A'	2985	2978	74.90
3	A'	2979	2971	62.83
4	A'	2945	2938	49.43
5	A'	2930	2923	17.90
6	A'	2929	2922	14.73
7	A'	1712	1707	185.96
8	A'	1482	1478	1.60
9	A'	1470	1466	9.19
10	A'	1448	1444	7.51
11	A'	1344	1341	5.42
12	A'	1311	1307	4.02
13	A'	1240	1237	0.06
14	A'	1223	1220	1.72
15	A'	1108	1105	0.62
16	A'	993	991	3.69
17	A'	967	965	1.55
18	A'	855	853	3.95
19	A'	809	806	0.22
20	A'	716	714	5.12
21	A'	633	631	0.94
22	A'	470	469	0.13
23	A'	394	393	1.08
24	A'	298	297	0.08
25	A'	91	91	2.28
26	A"	3016	3009	32.56
27	A"	2980	2972	47.59
28	A"	2943	2935	22.84
29	A"	2922	2915	3.33
30	A"	1467	1463	4.52
31	A"	1439	1435	7.57
32	A"	1342	1339	0.07
33	A"	1335	1331	3.73
34	A"	1295	1292	9.95
35	A"	1262	1259	0.29
36	A"	1201	1198	24.52
37	A"	1094	1091	23.53
38	A"	1045	1042	3.55
39	A"	1033	1030	13.93
40	A"	895	893	1.88
41	A"	865	863	4.87
42	A"	737	735	7.16
43	A"	475	474	7.83
44	A"	406	405	2.44
45	A"	172	172	0.61

Unscaled Zero Point Vibrational Energy (zpe) 32135.6 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 32055.3 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/6-311G*

A	B	C
0.13765	0.08130	0.05690

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.415	1.098	0.000
C2	0.161	0.506	1.295
C3	0.161	0.506	-1.295
C4	0.161	-1.048	1.277
C5	0.161	-1.048	-1.277
C6	0.829	-1.606	0.000
O7	-1.275	1.967	0.000
H8	-0.408	0.910	2.144
H9	1.203	0.864	1.395
H10	-0.408	0.910	-2.144
H11	1.203	0.864	-1.395
H12	-0.881	-1.408	1.332
H13	0.668	-1.429	2.177
H14	-0.881	-1.408	-1.332
H15	0.668	-1.429	-2.177
H16	0.780	-2.707	0.000
H17	1.902	-1.344	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5362	1.5362	2.5630	2.5630	2.9770	1.2224	2.1521	2.1496	2.1521	2.1496	2.8761	3.5073	2.8761	3.5073	3.9885	3.3664
C2	1.5362		2.5902	1.5547	3.0050	2.5664	2.4236	1.0985	1.1060	3.5089	2.9072	2.1798	2.1865	3.4135	4.0076	3.5193	2.8514
C3	1.5362	2.5902		3.0050	1.5547	2.5664	2.4236	3.5089	2.9072	1.0985	1.1060	3.4135	4.0076	2.1798	2.1865	3.5193	2.8514
C4	2.5630	1.5547	3.0050		2.5532	1.5450	3.5756	2.2159	2.1807	3.9821	3.4468	1.1035	1.1014	2.8318	3.5116	2.1827	2.1789
C5	2.5630	3.0050	1.5547	2.5532		1.5450	3.5756	3.9821	3.4468	2.2159	2.1807	2.8318	3.5116	1.1035	1.1014	2.1827	2.1789
C6	2.9770	2.5664	2.5664	1.5450	1.5450		4.1468	3.5294	2.8616	3.5294	2.8616	2.1762	2.1905	2.1762	2.1905	1.1018	1.1048
O7	1.2224	2.4236	2.4236	3.5756	3.5756	4.1468		2.5428	3.0503	2.5428	3.0503	3.6499	4.4776	3.6499	4.4776	5.1059	4.5886
H8	2.1521	1.0985	3.5089	2.2159	3.9821	3.5294	2.5428		1.7767	4.2876	3.8887	2.5012	2.5746	4.2045	5.0299	4.3691	3.8743
H9	2.1496	1.1060	2.9072	2.1807	3.4468	2.8616	3.0503	1.7767		3.8887	2.7906	3.0833	2.4810	4.1159	4.2788	3.8571	2.7035
H10	2.1521	3.5089	1.0985	3.9821	2.2159	3.5294	2.5428	4.2876	3.8887		1.7767	4.2045	5.0299	2.5012	2.5746	4.3691	3.8743
H11	2.1496	2.9072	1.1060	3.4468	2.1807	2.8616	3.0503	3.8887	2.7906	1.7767		4.1159	4.2788	3.0833	2.4810	3.8571	2.7035
H12	2.8761	2.1798	3.4135	1.1035	2.8318	2.1762	3.6499	2.5012	3.0833	4.2045	4.1159		1.7642	2.6640	3.8358	2.4937	3.0857
H13	3.5073	2.1865	4.0076	1.1014	3.5116	2.1905	4.4776	2.5746	2.4810	5.0299	4.2788	1.7642		3.8358	4.3548	2.5272	2.5044
H14	2.8761	3.4135	2.1798	2.8318	1.1035	2.1762	3.6499	4.2045	4.1159	2.5012	3.0833	2.6640	3.8358		1.7642	2.4937	3.0857
H15	3.5073	4.0076	2.1865	3.5116	1.1014	2.1905	4.4776	5.0299	4.2788	2.5746	2.4810	3.8358	4.3548	1.7642		2.5272	2.5044
H16	3.9885	3.5193	3.5193	2.1827	2.1827	1.1018	5.1059	4.3691	3.8571	4.3691	3.8571	2.4937	2.5272	2.4937	2.5272		1.7657
H17	3.3664	2.8514	2.8514	2.1789	2.1789	1.1048	4.5886	3.8743	2.7035	3.8743	2.7035	3.0857	2.5044	3.0857	2.5044	1.7657

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.037	C1	C2	H8	108.388
C1	C2	H9	107.775	C1	C3	C5	112.037
C1	C3	H10	108.388	C1	C3	H11	107.775
C2	C1	C3	114.930	C2	C1	O7	122.534
C2	C4	C6	111.780	C2	C4	H12	108.992
C2	C4	H13	109.633	C3	C1	O7	122.534
C3	C5	C6	111.780	C3	C5	H14	108.992
C3	C5	H15	109.633	C4	C2	H8	112.124
C4	C2	H9	108.924	C4	C6	C5	111.434
C4	C6	H16	109.975	C4	C6	H17	109.510
C5	C3	H10	112.124	C5	C3	H11	108.924
C5	C6	H16	109.975	C5	C6	H17	109.510
C6	C4	H12	109.373	C6	C4	H13	110.617
C6	C5	H14	109.373	C6	C5	H15	110.617
H8	C2	H9	107.399	H10	C3	H11	107.399
H12	C4	H13	106.281	H14	C5	H15	106.281
H16	C6	H17	106.302

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.297
2	C	-0.451
3	C	-0.451
4	C	-0.387
5	C	-0.387
6	C	-0.381
7	O	-0.265
8	H	0.214
9	H	0.203
10	H	0.214
11	H	0.203
12	H	0.198
13	H	0.203
14	H	0.198
15	H	0.203
16	H	0.201
17	H	0.187

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

	x	y	z	Total
	1.965	-2.264	0.000	2.998
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.964	4.582	0.000
y	4.582	-49.065	0.000
z	0.000	0.000	-42.633

Traceless
	x	y	z
x	-0.115	4.582	0.000
y	4.582	-4.766	0.000
z	0.000	0.000	4.881

Polar
3z²-r²	9.762
x²-y²	3.100
xy	4.582
xz	0.000
yz	0.000

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

	x	y	z
x	9.304	-1.152	0.000
y	-1.152	10.622	0.000
z	0.000	0.000	10.682

<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/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)