CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-309.845344
Energy at 298.15K	-309.857509
Nuclear repulsion energy	309.858761

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2997	20.37
2	A'	3082	2967	57.75
3	A'	3075	2960	51.27
4	A'	3033	2920	49.50
5	A'	3022	2910	11.37
6	A'	3019	2907	19.00
7	A'	1818	1750	214.80
8	A'	1512	1456	2.14
9	A'	1498	1442	12.63
10	A'	1477	1422	10.27
11	A'	1382	1331	2.95
12	A'	1352	1301	4.20
13	A'	1283	1235	0.23
14	A'	1256	1209	1.40
15	A'	1139	1097	0.60
16	A'	1035	996	3.29
17	A'	1006	968	1.28
18	A'	875	842	4.59
19	A'	852	821	0.42
20	A'	756	728	3.63
21	A'	660	635	1.75
22	A'	477	459	0.27
23	A'	403	388	1.17
24	A'	305	293	0.13
25	A'	91	87	2.75
26	A"	3111	2995	24.67
27	A"	3077	2962	40.47
28	A"	3032	2918	21.53
29	A"	3016	2904	3.65
30	A"	1497	1441	7.56
31	A"	1467	1413	9.99
32	A"	1387	1336	1.58
33	A"	1370	1319	5.80
34	A"	1345	1295	17.79
35	A"	1298	1249	0.78
36	A"	1243	1197	23.86
37	A"	1148	1105	21.85
38	A"	1091	1050	1.56
39	A"	1067	1027	7.59
40	A"	923	888	8.60
41	A"	905	871	0.48
42	A"	760	731	4.76
43	A"	493	474	9.62
44	A"	412	397	2.57
45	A"	176	170	0.73

Unscaled Zero Point Vibrational Energy (zpe) 33167.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 31930.3 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 B3PW91/6-311G*

A	B	C
0.14084	0.08327	0.05831

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.413	1.081	0.000
C2	0.158	0.499	1.280
C3	0.158	0.499	-1.280
C4	0.158	-1.036	1.260
C5	0.158	-1.036	-1.260
C6	0.826	-1.583	0.000
O7	-1.262	1.942	0.000
H8	-0.404	0.903	2.125
H9	1.194	0.857	1.373
H10	-0.404	0.903	-2.125
H11	1.194	0.857	-1.373
H12	-0.877	-1.396	1.309
H13	0.657	-1.415	2.158
H14	-0.877	-1.396	-1.309
H15	0.657	-1.415	-2.158
H16	0.789	-2.678	0.000
H17	1.890	-1.310	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5178	1.5178	2.5295	2.5295	2.9386	1.2087	2.1326	2.1257	2.1326	2.1257	2.8399	3.4696	2.8399	3.4696	3.9469	3.3202
C2	1.5178		2.5595	1.5352	2.9680	2.5336	2.3952	1.0924	1.0995	3.4744	2.8698	2.1597	2.1647	3.3712	3.9667	3.4828	2.8123
C3	1.5178	2.5595		2.9680	1.5352	2.5336	2.3952	3.4744	2.8698	1.0924	1.0995	3.3712	3.9667	2.1597	2.1647	3.4828	2.8123
C4	2.5295	1.5352	2.9680		2.5209	1.5276	3.5318	2.1957	2.1604	3.9415	3.4042	1.0975	1.0951	2.7936	3.4759	2.1640	2.1592
C5	2.5295	2.9680	1.5352	2.5209		1.5276	3.5318	3.9415	3.4042	2.1957	2.1604	2.7936	3.4759	1.0975	1.0951	2.1640	2.1592
C6	2.9386	2.5336	2.5336	1.5276	1.5276		4.0970	3.4938	2.8236	3.4938	2.8236	2.1562	2.1715	2.1562	2.1715	1.0954	1.0986
O7	1.2087	2.3952	2.3952	3.5318	3.5318	4.0970		2.5164	3.0158	2.5164	3.0158	3.6057	4.4286	3.6057	4.4286	5.0547	4.5288
H8	2.1326	1.0924	3.4744	2.1957	3.9415	3.4938	2.5164		1.7668	4.2500	3.8458	2.4843	2.5493	4.1591	4.9846	4.3311	3.8305
H9	2.1257	1.0995	2.8698	2.1604	3.4042	2.8236	3.0158	1.7668		3.8458	2.7455	3.0607	2.4631	4.0689	4.2331	3.8134	2.6576
H10	2.1326	3.4744	1.0924	3.9415	2.1957	3.4938	2.5164	4.2500	3.8458		1.7668	4.1591	4.9846	2.4843	2.5493	4.3311	3.8305
H11	2.1257	2.8698	1.0995	3.4042	2.1604	2.8236	3.0158	3.8458	2.7455	1.7668		4.0689	4.2331	3.0607	2.4631	3.8134	2.6576
H12	2.8399	2.1597	3.3712	1.0975	2.7936	2.1562	3.6057	2.4843	3.0607	4.1591	4.0689		1.7541	2.6180	3.7919	2.4767	3.0624
H13	3.4696	2.1647	3.9667	1.0951	3.4759	2.1715	4.4286	2.5493	2.4631	4.9846	4.2331	1.7541		3.7919	4.3169	2.5042	2.4879
H14	2.8399	3.3712	2.1597	2.7936	1.0975	2.1562	3.6057	4.1591	4.0689	2.4843	3.0607	2.6180	3.7919		1.7541	2.4767	3.0624
H15	3.4696	3.9667	2.1647	3.4759	1.0951	2.1715	4.4286	4.9846	4.2331	2.5493	2.4631	3.7919	4.3169	1.7541		2.5042	2.4879
H16	3.9469	3.4828	3.4828	2.1640	2.1640	1.0954	5.0547	4.3311	3.8134	4.3311	3.8134	2.4767	2.5042	2.4767	2.5042		1.7560
H17	3.3202	2.8123	2.8123	2.1592	2.1592	1.0986	4.5288	3.8305	2.6576	3.8305	2.6576	3.0624	2.4879	3.0624	2.4879	1.7560

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.896	C1	C2	H8	108.473
C1	C2	H9	107.545	C1	C3	C5	111.896
C1	C3	H10	108.473	C1	C3	H11	107.545
C2	C1	C3	114.953	C2	C1	O7	122.523
C2	C4	C6	111.624	C2	C4	H12	109.108
C2	C4	H13	109.634	C3	C1	O7	122.523
C3	C5	C6	111.624	C3	C5	H14	109.108
C3	C5	H15	109.634	C4	C2	H8	112.261
C4	C2	H9	109.039	C4	C6	C5	111.197
C4	C6	H16	110.079	C4	C6	H17	109.520
C5	C3	H10	112.261	C5	C3	H11	109.039
C5	C6	H16	110.079	C5	C6	H17	109.520
C6	C4	H12	109.350	C6	C4	H13	110.703
C6	C5	H14	109.350	C6	C5	H15	110.703
H8	C2	H9	107.422	H10	C3	H11	107.422
H12	C4	H13	106.265	H14	C5	H15	106.265
H16	C6	H17	106.324

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.353
2	C	-0.520
3	C	-0.520
4	C	-0.442
5	C	-0.442
6	C	-0.441
7	O	-0.305
8	H	0.247
9	H	0.232
10	H	0.247
11	H	0.232
12	H	0.227
13	H	0.231
14	H	0.227
15	H	0.231
16	H	0.230
17	H	0.215

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

	x	y	z	Total
	2.061	-2.354	0.000	3.129
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.210	4.739	0.000
y	4.739	-48.385	0.000
z	0.000	0.000	-41.576

Traceless
	x	y	z
x	-0.230	4.739	0.000
y	4.739	-4.991	0.000
z	0.000	0.000	5.221

Polar
3z²-r²	10.443
x²-y²	3.174
xy	4.739
xz	0.000
yz	0.000

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

	x	y	z
x	8.939	-1.079	0.000
y	-1.079	10.133	0.000
z	0.000	0.000	10.056

<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: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)