CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-306.905860
Energy at 298.15K	-306.918140
HF Energy	-306.187657
Nuclear repulsion energy	306.451581

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2974	19.53
2	A'	3088	2954	35.99
3	A'	3076	2942	30.63
4	A'	3040	2907	28.52
5	A'	3037	2905	0.95
6	A'	3029	2898	15.14
7	A'	1753	1677	60.72
8	A'	1576	1507	4.03
9	A'	1568	1500	10.51
10	A'	1549	1482	9.36
11	A'	1417	1356	0.29
12	A'	1393	1333	4.93
13	A'	1311	1254	0.48
14	A'	1282	1226	0.55
15	A'	1167	1116	0.98
16	A'	1047	1001	1.70
17	A'	1007	963	2.42
18	A'	900	860	3.11
19	A'	824	788	0.15
20	A'	743	711	2.23
21	A'	660	631	0.83
22	A'	492	470	0.11
23	A'	408	390	0.52
24	A'	313	300	0.13
25	A'	114	109	1.69
26	A"	3107	2972	14.37
27	A"	3081	2947	27.38
28	A"	3038	2906	12.64
29	A"	3033	2901	6.18
30	A"	1564	1496	4.61
31	A"	1541	1474	6.88
32	A"	1418	1357	0.58
33	A"	1410	1349	0.23
34	A"	1376	1316	8.28
35	A"	1333	1275	0.00
36	A"	1263	1208	22.97
37	A"	1167	1116	11.58
38	A"	1105	1057	23.25
39	A"	1071	1024	4.13
40	A"	954	912	1.99
41	A"	887	848	6.57
42	A"	790	756	4.42
43	A"	482	461	9.61
44	A"	416	398	1.74
45	A"	191	183	0.84

Unscaled Zero Point Vibrational Energy (zpe) 33563.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 32103.2 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 CCD/3-21G*

A	B	C
0.13659	0.08165	0.05770

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

Geometric Data calculated at CCD/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	-1.072	0.000
C2	-0.186	-0.529	1.285
C3	-0.186	-0.529	-1.285
C4	-0.186	1.032	1.276
C5	-0.186	1.032	-1.276
C6	-0.887	1.575	0.000
O7	1.405	-1.868	0.000
H8	0.371	-0.926	2.144
H9	-1.227	-0.887	1.336
H10	0.371	-0.926	-2.144
H11	-1.227	-0.887	-1.336
H12	0.856	1.390	1.295
H13	-0.687	1.406	2.181
H14	0.856	1.390	-1.295
H15	-0.687	1.406	-2.181
H16	-0.868	2.675	0.000
H17	-1.941	1.254	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5342	1.5342	2.5419	2.5419	2.9665	1.2399	2.1502	2.1554	2.1502	2.1554	2.8101	3.4920	2.8101	3.4920	3.9729	3.3385
C2	1.5342		2.5698	1.5610	2.9995	2.5633	2.4434	1.0977	1.1024	3.4961	2.8431	2.1833	2.1907	3.3800	4.0008	3.5192	2.8133
C3	1.5342	2.5698		2.9995	1.5610	2.5633	2.4434	3.4961	2.8431	1.0977	1.1024	3.3800	4.0008	2.1833	2.1907	3.5192	2.8133
C4	2.5419	1.5610	2.9995		2.5527	1.5542	3.5443	2.2122	2.1836	3.9798	3.4045	1.1012	1.0996	2.7975	3.5132	2.1899	2.1817
C5	2.5419	2.9995	1.5610	2.5527		1.5542	3.5443	3.9798	3.4045	2.2122	2.1836	2.7975	3.5132	1.1012	1.0996	2.1899	2.1817
C6	2.9665	2.5633	2.5633	1.5542	1.5542		4.1351	3.5258	2.8216	3.5258	2.8216	2.1788	2.1963	2.1788	2.1963	1.1002	1.1021
O7	1.2399	2.4434	2.4434	3.5443	3.5443	4.1351		2.5592	3.1103	2.5592	3.1103	3.5479	4.4547	3.5479	4.4547	5.0793	4.5759
H8	2.1502	1.0977	3.4961	2.2122	3.9798	3.5258	2.5592		1.7913	4.2874	3.8298	2.5131	2.5609	4.1741	5.0256	4.3701	3.8336
H9	2.1554	1.1024	2.8431	2.1836	3.4045	2.8216	3.1103	1.7913		3.8298	2.6726	3.0856	2.5021	4.0552	4.2328	3.8210	2.6229
H10	2.1502	3.4961	1.0977	3.9798	2.2122	3.5258	2.5592	4.2874	3.8298		1.7913	4.1741	5.0256	2.5131	2.5609	4.3701	3.8336
H11	2.1554	2.8431	1.1024	3.4045	2.1836	2.8216	3.1103	3.8298	2.6726	1.7913		4.0552	4.2328	3.0856	2.5021	3.8210	2.6229
H12	2.8101	2.1833	3.3800	1.1012	2.7975	2.1788	3.5479	2.5131	3.0856	4.1741	4.0552		1.7785	2.5907	3.8029	2.5102	3.0849
H13	3.4920	2.1907	4.0008	1.0996	3.5132	2.1963	4.4547	2.5609	2.5021	5.0256	4.2328	1.7785		3.8029	4.3613	2.5296	2.5201
H14	2.8101	3.3800	2.1833	2.7975	1.1012	2.1788	3.5479	4.1741	4.0552	2.5131	3.0856	2.5907	3.8029		1.7785	2.5102	3.0849
H15	3.4920	4.0008	2.1907	3.5132	1.0996	2.1963	4.4547	5.0256	4.2328	2.5609	2.5021	3.8029	4.3613	1.7785		2.5296	2.5201
H16	3.9729	3.5192	3.5192	2.1899	2.1899	1.1002	5.0793	4.3701	3.8210	4.3701	3.8210	2.5102	2.5296	2.5102	2.5296		1.7801
H17	3.3385	2.8133	2.8133	2.1817	2.1817	1.1021	4.5759	3.8336	2.6229	3.8336	2.6229	3.0849	2.5201	3.0849	2.5201	1.7801

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.415	C1	C2	H8	108.429
C1	C2	H9	108.560	C1	C3	C5	110.415
C1	C3	H10	108.429	C1	C3	H11	108.560
C2	C1	C3	113.756	C2	C1	O7	123.121
C2	C4	C6	110.738	C2	C4	H12	108.966
C2	C4	H13	109.629	C3	C1	O7	123.121
C3	C5	C6	110.738	C3	C5	H14	108.966
C3	C5	H15	109.629	C4	C2	H8	111.435
C4	C2	H9	108.925	C4	C6	C5	110.416
C4	C6	H16	110.001	C4	C6	H17	109.257
C5	C3	H10	111.435	C5	C3	H11	108.925
C5	C6	H16	110.001	C5	C6	H17	109.257
C6	C4	H12	109.078	C6	C4	H13	110.537
C6	C5	H14	109.078	C6	C5	H15	110.537
H8	C2	H9	109.022	H10	C3	H11	109.022
H12	C4	H13	107.828	H14	C5	H15	107.828
H16	C6	H17	107.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: CCD/3-21G*

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: CCD/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)