CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-309.821325
Energy at 298.15K	-309.833520
HF Energy	-309.821325
Nuclear repulsion energy	309.501906

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3002	13.01
2	A'	3122	2973	39.82
3	A'	3114	2966	47.96
4	A'	3063	2917	55.35
5	A'	3054	2908	8.49
6	A'	3042	2897	25.46
7	A'	1841	1753	247.75
8	A'	1517	1445	2.64
9	A'	1498	1427	11.94
10	A'	1479	1408	10.83
11	A'	1390	1323	2.71
12	A'	1357	1292	3.44
13	A'	1288	1226	0.45
14	A'	1254	1195	0.78
15	A'	1145	1091	0.27
16	A'	1042	993	2.83
17	A'	1010	962	1.11
18	A'	878	836	4.38
19	A'	857	816	0.34
20	A'	764	727	3.42
21	A'	665	633	1.71
22	A'	482	459	0.38
23	A'	409	389	1.49
24	A'	307	292	0.25
25	A'	85	81	4.22
26	A"	3151	3001	19.41
27	A"	3119	2970	37.98
28	A"	3062	2916	19.64
29	A"	3049	2903	3.69
30	A"	1502	1430	7.90
31	A"	1470	1400	11.26
32	A"	1393	1327	3.83
33	A"	1373	1307	8.00
34	A"	1352	1288	12.03
35	A"	1297	1235	2.37
36	A"	1251	1191	22.20
37	A"	1161	1105	17.07
38	A"	1099	1046	0.97
39	A"	1069	1018	5.10
40	A"	928	884	6.91
41	A"	913	869	0.68
42	A"	767	730	3.80
43	A"	496	473	9.85
44	A"	419	399	2.32
45	A"	175	166	0.87

Unscaled Zero Point Vibrational Energy (zpe) 33429.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 31835.0 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 wB97X-D/6-31+G**

A	B	C
0.14059	0.08309	0.05815

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.392	1.087	0.000
C2	0.146	0.491	1.283
C3	0.146	0.491	-1.283
C4	0.146	-1.046	1.261
C5	0.146	-1.046	-1.261
C6	0.808	-1.603	0.000
O7	-1.203	1.996	0.000
H8	-0.432	0.888	2.122
H9	1.178	0.854	1.397
H10	-0.432	0.888	-2.122
H11	1.178	0.854	-1.397
H12	-0.891	-1.405	1.312
H13	0.648	-1.426	2.158
H14	-0.891	-1.405	-1.312
H15	0.648	-1.426	-2.158
H16	0.758	-2.698	0.000
H17	1.875	-1.336	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5132	1.5132	2.5358	2.5358	2.9454	1.2181	2.1316	2.1143	2.1316	2.1143	2.8600	3.4721	2.8600	3.4721	3.9560	3.3184
C2	1.5132		2.5652	1.5368	2.9720	2.5429	2.3937	1.0933	1.1003	3.4759	2.8942	2.1607	2.1663	3.3761	3.9705	3.4911	2.8237
C3	1.5132	2.5652		2.9720	1.5368	2.5429	2.3937	3.4759	2.8942	1.0933	1.1003	3.3761	3.9705	2.1607	2.1663	3.4911	2.8237
C4	2.5358	1.5368	2.9720		2.5227	1.5296	3.5585	2.1939	2.1663	3.9395	3.4263	1.0984	1.0960	2.7973	3.4770	2.1668	2.1600
C5	2.5358	2.9720	1.5368	2.5227		1.5296	3.5585	3.9395	3.4263	2.1939	2.1663	2.7973	3.4770	1.0984	1.0960	2.1668	2.1600
C6	2.9454	2.5429	2.5429	1.5296	1.5296		4.1225	3.4989	2.8499	3.4989	2.8499	2.1557	2.1711	2.1557	2.1711	1.0963	1.0999
O7	1.2181	2.3937	2.3937	3.5585	3.5585	4.1225		2.5151	2.9877	2.5151	2.9877	3.6581	4.4491	3.6581	4.4491	5.0871	4.5363
H8	2.1316	1.0933	3.4759	2.1939	3.9395	3.4989	2.5151		1.7658	4.2439	3.8695	2.4746	2.5537	4.1542	4.9838	4.3331	3.8430
H9	2.1143	1.1003	2.8942	2.1663	3.4263	2.8499	2.9877	1.7658		3.8695	2.7934	3.0642	2.4612	4.0888	4.2561	3.8394	2.6892
H10	2.1316	3.4759	1.0933	3.9395	2.1939	3.4989	2.5151	4.2439	3.8695		1.7658	4.1542	4.9838	2.4746	2.5537	4.3331	3.8430
H11	2.1143	2.8942	1.1003	3.4263	2.1663	2.8499	2.9877	3.8695	2.7934	1.7658		4.0888	4.2561	3.0642	2.4612	3.8394	2.6892
H12	2.8600	2.1607	3.3761	1.0984	2.7973	2.1557	3.6581	2.4746	3.0642	4.1542	4.0888		1.7569	2.6235	3.7960	2.4725	3.0622
H13	3.4721	2.1663	3.9705	1.0960	3.4770	2.1711	4.4491	2.5537	2.4612	4.9838	4.2561	1.7569		3.7960	4.3161	2.5073	2.4839
H14	2.8600	3.3761	2.1607	2.7973	1.0984	2.1557	3.6581	4.1542	4.0888	2.4746	3.0642	2.6235	3.7960		1.7569	2.4725	3.0622
H15	3.4721	3.9705	2.1663	3.4770	1.0960	2.1711	4.4491	4.9838	4.2561	2.5537	2.4612	3.7960	4.3161	1.7569		2.5073	2.4839
H16	3.9560	3.4911	3.4911	2.1668	2.1668	1.0963	5.0871	4.3331	3.8394	4.3331	3.8394	2.4725	2.5073	2.4725	2.5073		1.7612
H17	3.3184	2.8237	2.8237	2.1600	2.1600	1.0999	4.5363	3.8430	2.6892	3.8430	2.6892	3.0622	2.4839	3.0622	2.4839	1.7612

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.485	C1	C2	H8	108.662
C1	C2	H9	106.931	C1	C3	C5	112.485
C1	C3	H10	108.662	C1	C3	H11	106.931
C2	C1	C3	115.902	C2	C1	O7	122.049
C2	C4	C6	112.052	C2	C4	H12	109.021
C2	C4	H13	109.604	C3	C1	O7	122.049
C3	C5	C6	112.052	C3	C5	H14	109.021
C3	C5	H15	109.604	C4	C2	H8	111.954
C4	C2	H9	109.343	C4	C6	C5	111.105
C4	C6	H16	110.123	C4	C6	H17	109.374
C5	C3	H10	111.954	C5	C3	H11	109.343
C5	C6	H16	110.123	C5	C6	H17	109.374
C6	C4	H12	109.123	C6	C4	H13	110.481
C6	C5	H14	109.123	C6	C5	H15	110.481
H8	C2	H9	107.210	H10	C3	H11	107.210
H12	C4	H13	106.387	H14	C5	H15	106.387
H16	C6	H17	106.633

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.132
2	C	-0.271
3	C	-0.271
4	C	-0.232
5	C	-0.232
6	C	-0.351
7	O	-0.437
8	H	0.183
9	H	0.175
10	H	0.183
11	H	0.175
12	H	0.162
13	H	0.157
14	H	0.162
15	H	0.157
16	H	0.156
17	H	0.153

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

	x	y	z	Total
	2.317	-2.684	0.000	3.546
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.789	5.339	0.000
y	5.339	-49.305	0.000
z	0.000	0.000	-41.355

Traceless
	x	y	z
x	-0.459	5.339	0.000
y	5.339	-5.733	0.000
z	0.000	0.000	6.191

Polar
3z²-r²	12.382
x²-y²	3.516
xy	5.339
xz	0.000
yz	0.000

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

	x	y	z
x	9.428	-1.242	0.000
y	-1.242	10.684	0.000
z	0.000	0.000	10.318

<r²> (average value of r²) Å²

<r²>	209.248
(<r²>)^1/2	14.465

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: wB97X-D/6-31+G**

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: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)