CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-309.743479
Energy at 298.15K	-309.755634
HF Energy	-309.743479
Nuclear repulsion energy	310.014049

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	2989	12.15
2	A'	3129	2963	38.28
3	A'	3120	2955	33.62
4	A'	3076	2913	38.31
5	A'	3067	2904	17.63
6	A'	3064	2901	6.10
7	A'	1879	1780	199.87
8	A'	1529	1448	0.71
9	A'	1515	1435	10.89
10	A'	1495	1416	8.67
11	A'	1396	1322	4.90
12	A'	1364	1292	2.39
13	A'	1287	1219	0.11
14	A'	1258	1192	0.51
15	A'	1148	1087	0.57
16	A'	1043	988	2.20
17	A'	1014	960	0.60
18	A'	877	830	3.29
19	A'	863	817	0.33
20	A'	768	727	2.16
21	A'	665	629	1.71
22	A'	477	452	0.45
23	A'	405	384	1.12
24	A'	307	290	0.24
25	A'	87	83	2.75
26	A"	3155	2988	12.54
27	A"	3125	2959	27.87
28	A"	3074	2911	15.22
29	A"	3059	2897	2.55
30	A"	1513	1433	6.12
31	A"	1486	1407	7.70
32	A"	1406	1331	2.00
33	A"	1382	1309	16.59
34	A"	1364	1292	10.21
35	A"	1302	1233	0.22
36	A"	1253	1187	25.92
37	A"	1161	1099	15.98
38	A"	1100	1041	2.11
39	A"	1072	1015	5.56
40	A"	930	881	7.94
41	A"	917	868	0.01
42	A"	767	727	3.36
43	A"	497	470	11.54
44	A"	408	387	2.16
45	A"	175	165	0.99

Unscaled Zero Point Vibrational Energy (zpe) 33565.7 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 31786.7 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 M06-2X/6-31G*

A	B	C
0.14009	0.08375	0.05871

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	-1.072	0.000
C2	-0.166	-0.507	1.281
C3	-0.166	-0.507	-1.281
C4	-0.166	1.030	1.260
C5	-0.166	1.030	-1.260
C6	-0.848	1.566	0.000
O7	1.305	-1.901	0.000
H8	0.395	-0.911	2.128
H9	-1.203	-0.862	1.357
H10	0.395	-0.911	-2.128
H11	-1.203	-0.862	-1.357
H12	0.871	1.389	1.289
H13	-0.658	1.411	2.160
H14	0.871	1.389	-1.289
H15	-0.658	1.411	-2.160
H16	-0.833	2.661	0.000
H17	-1.904	1.262	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5192	1.5192	2.5200	2.5200	2.9282	1.2100	2.1344	2.1293	2.1344	2.1293	2.8136	3.4642	2.8136	3.4642	3.9384	3.2961
C2	1.5192		2.5626	1.5372	2.9699	2.5309	2.3973	1.0926	1.0995	3.4786	2.8569	2.1614	2.1668	3.3584	3.9707	3.4820	2.7916
C3	1.5192	2.5626		2.9699	1.5372	2.5309	2.3973	3.4786	2.8569	1.0926	1.0995	3.3584	3.9707	2.1614	2.1668	3.4820	2.7916
C4	2.5200	1.5372	2.9699		2.5199	1.5299	3.5128	2.1985	2.1603	3.9444	3.3918	1.0977	1.0947	2.7753	3.4764	2.1664	2.1595
C5	2.5200	2.9699	1.5372	2.5199		1.5299	3.5128	3.9444	3.3918	2.1985	2.1603	2.7753	3.4764	1.0977	1.0947	2.1664	2.1595
C6	2.9282	2.5309	2.5309	1.5299	1.5299		4.0811	3.4938	2.8041	3.4938	2.8041	2.1561	2.1740	2.1561	2.1740	1.0951	1.0990
O7	1.2100	2.3973	2.3973	3.5128	3.5128	4.0811		2.5177	3.0352	2.5177	3.0352	3.5603	4.4148	3.5603	4.4148	5.0380	4.5057
H8	2.1344	1.0926	3.4786	2.1985	3.9444	3.4938	2.5177		1.7753	4.2563	3.8341	2.4941	2.5495	4.1467	4.9889	4.3350	3.8121
H9	2.1293	1.0995	2.8569	2.1603	3.3918	2.8041	3.0352	1.7753		3.8341	2.7134	3.0624	2.4721	4.0465	4.2230	3.7936	2.6158
H10	2.1344	3.4786	1.0926	3.9444	2.1985	3.4938	2.5177	4.2563	3.8341		1.7753	4.1467	4.9889	2.4941	2.5495	4.3350	3.8121
H11	2.1293	2.8569	1.0995	3.3918	2.1603	2.8041	3.0352	3.8341	2.7134	1.7753		4.0465	4.2230	3.0624	2.4721	3.7936	2.6158
H12	2.8136	2.1614	3.3584	1.0977	2.7753	2.1561	3.5603	2.4941	3.0624	4.1467	4.0465		1.7601	2.5784	3.7733	2.4865	3.0627
H13	3.4642	2.1668	3.9707	1.0947	3.4764	2.1740	4.4148	2.5495	2.4721	4.9889	4.2230	1.7601		3.7733	4.3204	2.5018	2.4982
H14	2.8136	3.3584	2.1614	2.7753	1.0977	2.1561	3.5603	4.1467	4.0465	2.4941	3.0624	2.5784	3.7733		1.7601	2.4865	3.0627
H15	3.4642	3.9707	2.1668	3.4764	1.0947	2.1740	4.4148	4.9889	4.2230	2.5495	2.4721	3.7733	4.3204	1.7601		2.5018	2.4982
H16	3.9384	3.4820	3.4820	2.1664	2.1664	1.0951	5.0380	4.3350	3.7936	4.3350	3.7936	2.4865	2.5018	2.4865	2.5018		1.7623
H17	3.2961	2.7916	2.7916	2.1595	2.1595	1.0990	4.5057	3.8121	2.6158	3.8121	2.6158	3.0627	2.4982	3.0627	2.4982	1.7623

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.075	C1	C2	H8	108.511
C1	C2	H9	107.724	C1	C3	C5	111.075
C1	C3	H10	108.511	C1	C3	H11	107.724
C2	C1	C3	115.003	C2	C1	O7	122.497
C2	C4	C6	111.212	C2	C4	H12	109.088
C2	C4	H13	109.681	C3	C1	O7	122.497
C3	C5	C6	111.212	C3	C5	H14	109.088
C3	C5	H15	109.681	C4	C2	H8	112.331
C4	C2	H9	108.895	C4	C6	C5	110.884
C4	C6	H16	110.132	C4	C6	H17	109.367
C5	C3	H10	112.331	C5	C3	H11	108.895
C5	C6	H16	110.132	C5	C6	H17	109.367
C6	C4	H12	109.180	C6	C4	H13	110.763
C6	C5	H14	109.180	C6	C5	H15	110.763
H8	C2	H9	108.159	H10	C3	H11	108.159
H12	C4	H13	106.801	H14	C5	H15	106.801
H16	C6	H17	106.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.442
2	C	-0.378
3	C	-0.378
4	C	-0.311
5	C	-0.311
6	C	-0.304
7	O	-0.447
8	H	0.187
9	H	0.170
10	H	0.187
11	H	0.170
12	H	0.163
13	H	0.167
14	H	0.163
15	H	0.167
16	H	0.165
17	H	0.149

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

	x	y	z	Total
	-2.080	2.257	0.000	3.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.320	4.656	0.000
y	4.656	-47.735	0.000
z	0.000	0.000	-41.352

Traceless
	x	y	z
x	-0.777	4.656	0.000
y	4.656	-4.398	0.000
z	0.000	0.000	5.175

Polar
3z²-r²	10.351
x²-y²	2.414
xy	4.656
xz	0.000
yz	0.000

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

	x	y	z
x	8.544	-1.062	0.000
y	-1.062	9.428	0.000
z	0.000	0.000	9.266

<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: M06-2X/6-31G*

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: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)