CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-309.779724
Energy at 298.15K	-309.791866
Nuclear repulsion energy	309.301646

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	2998	16.01
2	A'	3103	2968	49.27
3	A'	3095	2961	43.49
4	A'	3051	2919	40.02
5	A'	3037	2906	19.14
6	A'	3037	2905	12.01
7	A'	1834	1755	190.83
8	A'	1527	1461	1.09
9	A'	1512	1447	10.41
10	A'	1491	1426	8.81
11	A'	1393	1332	5.30
12	A'	1359	1300	2.90
13	A'	1286	1230	0.18
14	A'	1259	1204	0.52
15	A'	1144	1094	0.52
16	A'	1039	994	2.75
17	A'	1010	966	0.81
18	A'	879	841	4.36
19	A'	856	819	0.21
20	A'	760	727	3.08
21	A'	658	630	1.79
22	A'	475	455	0.30
23	A'	403	385	1.24
24	A'	305	291	0.18
25	A'	92	88	2.55
26	A"	3132	2997	19.82
27	A"	3098	2963	34.36
28	A"	3049	2917	21.92
29	A"	3031	2900	2.23
30	A"	1512	1446	5.68
31	A"	1482	1418	7.51
32	A"	1398	1338	1.20
33	A"	1378	1318	9.38
34	A"	1353	1295	14.68
35	A"	1300	1244	0.42
36	A"	1249	1195	28.91
37	A"	1152	1102	20.99
38	A"	1096	1049	1.56
39	A"	1070	1024	6.17
40	A"	927	887	7.15
41	A"	910	870	0.46
42	A"	764	731	4.16
43	A"	490	469	9.64
44	A"	412	394	2.58
45	A"	177	170	0.88

Unscaled Zero Point Vibrational Energy (zpe) 33359.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 31914.5 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 B3PW91/6-31G*

A	B	C
0.14054	0.08290	0.05807

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.413	1.081	0.000
C2	0.157	0.498	1.282
C3	0.157	0.498	-1.282
C4	0.157	-1.039	1.262
C5	0.157	-1.039	-1.262
C6	0.828	-1.585	0.000
O7	-1.260	1.952	0.000
H8	-0.407	0.901	2.129
H9	1.195	0.854	1.374
H10	-0.407	0.901	-2.129
H11	1.195	0.854	-1.374
H12	-0.880	-1.399	1.306
H13	0.657	-1.419	2.162
H14	-0.880	-1.399	-1.306
H15	0.657	-1.419	-2.162
H16	0.794	-2.682	0.000
H17	1.892	-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		1.5195	1.5195	2.5327	2.5327	2.9413	1.2149	2.1363	2.1278	2.1363	2.1278	2.8417	3.4742	2.8417	3.4742	3.9520	3.3183
C2	1.5195		2.5639	1.5376	2.9724	2.5366	2.4015	1.0941	1.1013	3.4803	2.8737	2.1626	2.1680	3.3724	3.9729	3.4873	2.8117
C3	1.5195	2.5639		2.9724	1.5376	2.5366	2.4015	3.4803	2.8737	1.0941	1.1013	3.3724	3.9729	2.1626	2.1680	3.4873	2.8117
C4	2.5327	1.5376	2.9724		2.5239	1.5299	3.5428	2.1985	2.1621	3.9470	3.4073	1.0990	1.0968	2.7928	3.4805	2.1670	2.1618
C5	2.5327	2.9724	1.5376	2.5239		1.5299	3.5428	3.9470	3.4073	2.1985	2.1621	2.7928	3.4805	1.0990	1.0968	2.1670	2.1618
C6	2.9413	2.5366	2.5366	1.5299	1.5299		4.1080	3.4981	2.8235	3.4981	2.8235	2.1585	2.1747	2.1585	2.1747	1.0971	1.1002
O7	1.2149	2.4015	2.4015	3.5428	3.5428	4.1080		2.5230	3.0208	2.5230	3.0208	3.6167	4.4401	3.6167	4.4401	5.0690	4.5332
H8	2.1363	1.0941	3.4803	2.1985	3.9470	3.4981	2.5230		1.7716	4.2574	3.8519	2.4881	2.5524	4.1606	4.9920	4.3369	3.8318
H9	2.1278	1.1013	2.8737	2.1621	3.4073	2.8235	3.0208	1.7716		3.8519	2.7479	3.0642	2.4655	4.0702	4.2377	3.8145	2.6524
H10	2.1363	3.4803	1.0941	3.9470	2.1985	3.4981	2.5230	4.2574	3.8519		1.7716	4.1606	4.9920	2.4881	2.5524	4.3369	3.8318
H11	2.1278	2.8737	1.1013	3.4073	2.1621	2.8235	3.0208	3.8519	2.7479	1.7716		4.0702	4.2377	3.0642	2.4655	3.8145	2.6524
H12	2.8417	2.1626	3.3724	1.0990	2.7928	2.1585	3.6167	2.4881	3.0642	4.1606	4.0702		1.7590	2.6119	3.7928	2.4809	3.0661
H13	3.4742	2.1680	3.9729	1.0968	3.4805	2.1747	4.4401	2.5524	2.4655	4.9920	4.2377	1.7590		3.7928	4.3231	2.5070	2.4925
H14	2.8417	3.3724	2.1626	2.7928	1.0990	2.1585	3.6167	4.1606	4.0702	2.4881	3.0642	2.6119	3.7928		1.7590	2.4809	3.0661
H15	3.4742	3.9729	2.1680	3.4805	1.0968	2.1747	4.4401	4.9920	4.2377	2.5524	2.4655	3.7928	4.3231	1.7590		2.5070	2.4925
H16	3.9520	3.4873	3.4873	2.1670	2.1670	1.0971	5.0690	4.3369	3.8145	4.3369	3.8145	2.4809	2.5070	2.4809	2.5070		1.7609
H17	3.3183	2.8117	2.8117	2.1618	2.1618	1.1002	4.5332	3.8318	2.6524	3.8318	2.6524	3.0661	2.4925	3.0661	2.4925	1.7609

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.880	C1	C2	H8	108.551
C1	C2	H9	107.491	C1	C3	C5	111.880
C1	C3	H10	108.551	C1	C3	H11	107.491
C2	C1	C3	115.057	C2	C1	O7	122.471
C2	C4	C6	111.563	C2	C4	H12	109.073
C2	C4	H13	109.623	C3	C1	O7	122.471
C3	C5	C6	111.563	C3	C5	H14	109.073
C3	C5	H15	109.623	C4	C2	H8	112.211
C4	C2	H9	108.910	C4	C6	C5	111.144
C4	C6	H16	110.061	C4	C6	H17	109.470
C5	C3	H10	112.211	C5	C3	H11	108.910
C5	C6	H16	110.061	C5	C6	H17	109.470
C6	C4	H12	109.284	C6	C4	H13	110.690
C6	C5	H14	109.284	C6	C5	H15	110.690
H8	C2	H9	107.602	H10	C3	H11	107.602
H12	C4	H13	106.465	H14	C5	H15	106.465
H16	C6	H17	106.523

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.465
2	C	-0.404
3	C	-0.404
4	C	-0.326
5	C	-0.326
6	C	-0.318
7	O	-0.449
8	H	0.193
9	H	0.180
10	H	0.193
11	H	0.180
12	H	0.172
13	H	0.172
14	H	0.172
15	H	0.172
16	H	0.170
17	H	0.159

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

	x	y	z	Total
	2.039	-2.343	0.000	3.106
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.566	4.679	0.000
y	4.679	-47.681	0.000
z	0.000	0.000	-40.893

Traceless
	x	y	z
x	-0.279	4.679	0.000
y	4.679	-4.951	0.000
z	0.000	0.000	5.230

Polar
3z²-r²	10.460
x²-y²	3.114
xy	4.679
xz	0.000
yz	0.000

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

	x	y	z
x	8.515	-1.086	0.000
y	-1.086	9.583	0.000
z	0.000	0.000	9.403

<r²> (average value of r²) Å²

<r²>	208.839
(<r²>)^1/2	14.451

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)