CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-309.917139
Energy at 298.15K	-309.929288
Nuclear repulsion energy	308.388858

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3002	14.55
2	A'	3079	2969	53.68
3	A'	3072	2962	51.59
4	A'	3031	2923	47.85
5	A'	3018	2910	11.24
6	A'	3016	2908	21.38
7	A'	1786	1722	237.57
8	A'	1510	1456	1.33
9	A'	1496	1442	9.63
10	A'	1475	1422	9.09
11	A'	1380	1331	5.50
12	A'	1346	1298	3.19
13	A'	1273	1228	0.30
14	A'	1247	1203	0.85
15	A'	1137	1096	0.25
16	A'	1026	989	3.16
17	A'	1000	964	1.13
18	A'	875	843	4.08
19	A'	841	811	0.21
20	A'	750	723	4.07
21	A'	653	630	1.76
22	A'	478	461	0.32
23	A'	404	389	1.53
24	A'	305	294	0.22
25	A'	91	88	4.09
26	A"	3112	3001	21.93
27	A"	3075	2965	38.75
28	A"	3029	2921	22.31
29	A"	3012	2905	2.76
30	A"	1495	1442	5.58
31	A"	1466	1414	8.39
32	A"	1381	1332	1.13
33	A"	1367	1318	6.11
34	A"	1338	1290	11.65
35	A"	1288	1242	1.26
36	A"	1241	1197	26.06
37	A"	1136	1096	19.86
38	A"	1080	1041	0.59
39	A"	1062	1024	5.82
40	A"	918	885	3.77
41	A"	897	864	2.43
42	A"	761	734	4.49
43	A"	490	472	9.11
44	A"	416	401	2.47
45	A"	179	172	0.81

Unscaled Zero Point Vibrational Energy (zpe) 33071.1 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 31887.2 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 B3LYP/6-31+G**

A	B	C
0.13979	0.08233	0.05758

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.406	1.086	0.000
C2	0.154	0.499	1.288
C3	0.154	0.499	-1.288
C4	0.154	-1.045	1.267
C5	0.154	-1.045	-1.267
C6	0.823	-1.596	0.000
O7	-1.245	1.972	0.000
H8	-0.415	0.900	2.131
H9	1.191	0.855	1.385
H10	-0.415	0.900	-2.131
H11	1.191	0.855	-1.385
H12	-0.883	-1.404	1.316
H13	0.656	-1.423	2.165
H14	-0.883	-1.404	-1.316
H15	0.656	-1.423	-2.165
H16	0.781	-2.692	0.000
H17	1.889	-1.323	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5221	1.5221	2.5422	2.5422	2.9508	1.2200	2.1387	2.1266	2.1387	2.1266	2.8566	3.4803	2.8566	3.4803	3.9605	3.3275
C2	1.5221		2.5755	1.5442	2.9855	2.5488	2.4053	1.0934	1.1007	3.4886	2.8891	2.1674	2.1715	3.3875	3.9837	3.4978	2.8264
C3	1.5221	2.5755		2.9855	1.5442	2.5488	2.4053	3.4886	2.8891	1.0934	1.1007	3.3875	3.9837	2.1674	2.1715	3.4978	2.8264
C4	2.5422	1.5442	2.9855		2.5348	1.5356	3.5591	2.2033	2.1679	3.9567	3.4238	1.0985	1.0961	2.8066	3.4899	2.1708	2.1664
C5	2.5422	2.9855	1.5442	2.5348		1.5356	3.5591	3.9567	3.4238	2.2033	2.1679	2.8066	3.4899	1.0985	1.0961	2.1708	2.1664
C6	2.9508	2.5488	2.5488	1.5356	1.5356		4.1245	3.5082	2.8395	3.5082	2.8395	2.1634	2.1788	2.1634	2.1788	1.0965	1.0998
O7	1.2200	2.4053	2.4053	3.5591	3.5591	4.1245		2.5252	3.0165	2.5252	3.0165	3.6417	4.4530	3.6417	4.4530	5.0855	4.5475
H8	2.1387	1.0934	3.4886	2.2033	3.9567	3.5082	2.5252		1.7712	4.2613	3.8656	2.4888	2.5586	4.1722	5.0001	4.3449	3.8462
H9	2.1266	1.1007	2.8891	2.1679	3.4238	2.8395	3.0165	1.7712		3.8656	2.7704	3.0676	2.4663	4.0866	4.2522	3.8299	2.6742
H10	2.1387	3.4886	1.0934	3.9567	2.2033	3.5082	2.5252	4.2613	3.8656		1.7712	4.1722	5.0001	2.4888	2.5586	4.3449	3.8462
H11	2.1266	2.8891	1.1007	3.4238	2.1679	2.8395	3.0165	3.8656	2.7704	1.7712		4.0866	4.2522	3.0676	2.4663	3.8299	2.6742
H12	2.8566	2.1674	3.3875	1.0985	2.8066	2.1634	3.6417	2.4888	3.0676	4.1722	4.0866		1.7585	2.6314	3.8064	2.4822	3.0694
H13	3.4803	2.1715	3.9837	1.0961	3.4899	2.1788	4.4530	2.5586	2.4663	5.0001	4.2522	1.7585		3.8064	4.3309	2.5132	2.4936
H14	2.8566	3.3875	2.1674	2.8066	1.0985	2.1634	3.6417	4.1722	4.0866	2.4888	3.0676	2.6314	3.8064		1.7585	2.4822	3.0694
H15	3.4803	3.9837	2.1715	3.4899	1.0961	2.1788	4.4530	5.0001	4.2522	2.5586	2.4663	3.8064	4.3309	1.7585		2.5132	2.4936
H16	3.9605	3.4978	3.4978	2.1708	2.1708	1.0965	5.0855	4.3449	3.8299	4.3449	3.8299	2.4822	2.5132	2.4822	2.5132		1.7604
H17	3.3275	2.8264	2.8264	2.1664	2.1664	1.0998	4.5475	3.8462	2.6742	3.8462	2.6742	3.0694	2.4936	3.0694	2.4936	1.7604

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.003	C1	C2	H8	108.602
C1	C2	H9	107.255	C1	C3	C5	112.003
C1	C3	H10	108.602	C1	C3	H11	107.255
C2	C1	C3	115.566	C2	C1	O7	122.217
C2	C4	C6	111.702	C2	C4	H12	109.033
C2	C4	H13	109.487	C3	C1	O7	122.217
C3	C5	C6	111.702	C3	C5	H14	109.033
C3	C5	H15	109.487	C4	C2	H8	112.172
C4	C2	H9	108.947	C4	C6	C5	111.242
C4	C6	H16	110.002	C4	C6	H17	109.464
C5	C3	H10	112.172	C5	C3	H11	108.947
C5	C6	H16	110.002	C5	C6	H17	109.464
C6	C4	H12	109.306	C6	C4	H13	110.660
C6	C5	H14	109.306	C6	C5	H15	110.660
H8	C2	H9	107.654	H10	C3	H11	107.654
H12	C4	H13	106.503	H14	C5	H15	106.503
H16	C6	H17	106.551

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.156
2	C	-0.248
3	C	-0.248
4	C	-0.212
5	C	-0.212
6	C	-0.315
7	O	-0.439
8	H	0.166
9	H	0.161
10	H	0.166
11	H	0.161
12	H	0.149
13	H	0.142
14	H	0.149
15	H	0.142
16	H	0.141
17	H	0.140

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

	x	y	z	Total
	2.275	-2.692	0.000	3.525
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.194	5.324	0.000
y	5.324	-49.946	0.000
z	0.000	0.000	-41.965

Traceless
	x	y	z
x	-0.238	5.324	0.000
y	5.324	-5.867	0.000
z	0.000	0.000	6.105

Polar
3z²-r²	12.209
x²-y²	3.753
xy	5.324
xz	0.000
yz	0.000

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

	x	y	z
x	9.550	-1.306	0.000
y	-1.306	11.004	0.000
z	0.000	0.000	10.656

<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: B3LYP/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: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)