CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-309.503640
Energy at 298.15K	-309.515626
Nuclear repulsion energy	307.512995

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3028	14.50
2	A'	3015	2997	42.14
3	A'	3010	2992	38.37
4	A'	2961	2944	43.34
5	A'	2949	2932	16.38
6	A'	2948	2931	12.47
7	A'	1751	1741	177.28
8	A'	1424	1416	0.79
9	A'	1407	1399	8.63
10	A'	1385	1377	7.51
11	A'	1321	1313	7.80
12	A'	1286	1279	2.69
13	A'	1225	1218	0.20
14	A'	1194	1187	0.98
15	A'	1086	1080	0.31
16	A'	1008	1003	3.38
17	A'	973	968	0.90
18	A'	843	839	3.50
19	A'	836	831	0.63
20	A'	736	732	4.03
21	A'	639	635	1.41
22	A'	461	459	0.23
23	A'	395	393	0.92
24	A'	299	297	0.09
25	A'	94	93	1.74
26	A"	3045	3027	19.49
27	A"	3010	2993	32.16
28	A"	2959	2942	19.90
29	A"	2943	2926	2.23
30	A"	1407	1399	5.99
31	A"	1377	1369	7.58
32	A"	1328	1320	1.83
33	A"	1307	1300	12.00
34	A"	1283	1275	16.79
35	A"	1237	1229	0.18
36	A"	1189	1183	21.93
37	A"	1105	1099	17.34
38	A"	1063	1057	5.23
39	A"	1020	1014	4.57
40	A"	901	896	7.68
41	A"	870	865	0.10
42	A"	729	725	5.31
43	A"	475	472	8.01
44	A"	400	398	2.34
45	A"	171	170	0.64

Unscaled Zero Point Vibrational Energy (zpe) 32054.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 31868.3 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 PBEPBE/cc-pVDZ

A	B	C
0.13942	0.08188	0.05746

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.413	1.089	0.000
C2	0.157	0.497	1.286
C3	0.157	0.497	-1.286
C4	0.157	-1.046	1.266
C5	0.157	-1.046	-1.266
C6	0.831	-1.592	0.000
O7	-1.265	1.969	0.000
H8	-0.410	0.911	2.142
H9	1.209	0.857	1.374
H10	-0.410	0.911	-2.142
H11	1.209	0.857	-1.374
H12	-0.894	-1.408	1.307
H13	0.657	-1.434	2.177
H14	-0.894	-1.408	-1.307
H15	0.657	-1.434	-2.177
H16	0.803	-2.702	0.000
H17	1.908	-1.305	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5263	1.5263	2.5461	2.5461	2.9555	1.2251	2.1496	2.1388	2.1496	2.1388	2.8587	3.4999	2.8587	3.4999	3.9807	3.3343
C2	1.5263		2.5725	1.5430	2.9820	2.5444	2.4174	1.1071	1.1149	3.4996	2.8834	2.1763	2.1847	3.3852	3.9970	3.5078	2.8227
C3	1.5263	2.5725		2.9820	1.5430	2.5444	2.4174	3.4996	2.8834	1.1071	1.1149	3.3852	3.9970	2.1763	2.1847	3.5078	2.8227
C4	2.5461	1.5430	2.9820		2.5313	1.5346	3.5657	2.2175	2.1763	3.9702	3.4196	1.1129	1.1098	2.8025	3.5007	2.1821	2.1757
C5	2.5461	2.9820	1.5430	2.5313		1.5346	3.5657	3.9702	3.4196	2.2175	2.1763	2.8025	3.5007	1.1129	1.1098	2.1821	2.1757
C6	2.9555	2.5444	2.5444	1.5346	1.5346		4.1325	3.5205	2.8331	3.5205	2.8331	2.1723	2.1901	2.1723	2.1901	1.1100	1.1141
O7	1.2251	2.4174	2.4174	3.5657	3.5657	4.1325		2.5378	3.0409	2.5378	3.0409	3.6404	4.4739	3.6404	4.4739	5.1083	4.5594
H8	2.1496	1.1071	3.4996	2.2175	3.9702	3.5205	2.5378		1.7928	4.2845	3.8718	2.5117	2.5761	4.1841	5.0294	4.3715	3.8564
H9	2.1388	1.1149	2.8834	2.1763	3.4196	2.8331	3.0409	1.7928		3.8718	2.7487	3.0913	2.4891	4.0914	4.2621	3.8359	2.6552
H10	2.1496	3.4996	1.1071	3.9702	2.2175	3.5205	2.5378	4.2845	3.8718		1.7928	4.1841	5.0294	2.5117	2.5761	4.3715	3.8564
H11	2.1388	2.8834	1.1149	3.4196	2.1763	2.8331	3.0409	3.8718	2.7487	1.7928		4.0914	4.2621	3.0913	2.4891	3.8359	2.6552
H12	2.8587	2.1763	3.3852	1.1129	2.8025	2.1723	3.6404	2.5117	3.0913	4.1841	4.0914		1.7788	2.6136	3.8139	2.5023	3.0935
H13	3.4999	2.1847	3.9970	1.1098	3.5007	2.1901	4.4739	2.5761	2.4891	5.0294	4.2621	1.7788		3.8139	4.3548	2.5239	2.5145
H14	2.8587	3.3852	2.1763	2.8025	1.1129	2.1723	3.6404	4.1841	4.0914	2.5117	3.0913	2.6136	3.8139		1.7788	2.5023	3.0935
H15	3.4999	3.9970	2.1847	3.5007	1.1098	2.1901	4.4739	5.0294	4.2621	2.5761	2.4891	3.8139	4.3548	1.7788		2.5239	2.5145
H16	3.9807	3.5078	3.5078	2.1821	2.1821	1.1100	5.1083	4.3715	3.8359	4.3715	3.8359	2.5023	2.5239	2.5023	2.5239		1.7807
H17	3.3343	2.8227	2.8227	2.1757	2.1757	1.1141	4.5594	3.8564	2.6552	3.8564	2.6552	3.0935	2.5145	3.0935	2.5145	1.7807

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.096	C1	C2	H8	108.380
C1	C2	H9	107.122	C1	C3	C5	112.096
C1	C3	H10	108.380	C1	C3	H11	107.122
C2	C1	C3	114.853	C2	C1	O7	122.574
C2	C4	C6	111.532	C2	C4	H12	108.976
C2	C4	H13	109.805	C3	C1	O7	122.574
C3	C5	C6	111.532	C3	C5	H14	108.976
C3	C5	H15	109.805	C4	C2	H8	112.564
C4	C2	H9	108.861	C4	C6	C5	111.130
C4	C6	H16	110.166	C4	C6	H17	109.439
C5	C3	H10	112.564	C5	C3	H11	108.861
C5	C6	H16	110.166	C5	C6	H17	109.439
C6	C4	H12	109.242	C6	C4	H13	110.810
C6	C5	H14	109.242	C6	C5	H15	110.810
H8	C2	H9	107.580	H10	C3	H11	107.580
H12	C4	H13	106.321	H14	C5	H15	106.321
H16	C6	H17	106.383

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.013
2	C	-0.001
3	C	-0.001
4	C	-0.033
5	C	-0.033
6	C	-0.033
7	O	-0.181
8	H	0.023
9	H	0.042
10	H	0.023
11	H	0.042
12	H	0.030
13	H	0.020
14	H	0.030
15	H	0.020
16	H	0.018
17	H	0.020

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

	x	y	z	Total
	1.863	-2.172	0.000	2.862
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.026	4.228	0.000
y	4.228	-47.905	0.000
z	0.000	0.000	-41.848

Traceless
	x	y	z
x	-0.149	4.228	0.000
y	4.228	-4.469	0.000
z	0.000	0.000	4.618

Polar
3z²-r²	9.236
x²-y²	2.880
xy	4.228
xz	0.000
yz	0.000

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

	x	y	z
x	9.137	-1.128	0.000
y	-1.128	10.446	0.000
z	0.000	0.000	10.521

<r²> (average value of r²) Å²

<r²>	211.197
(<r²>)^1/2	14.533

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)