CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-309.735982
Energy at 298.15K	-309.748107
Nuclear repulsion energy	310.600528

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	2996	14.92
2	A'	3127	2968	43.64
3	A'	3119	2961	41.38
4	A'	3073	2917	40.62
5	A'	3059	2904	13.21
6	A'	3058	2903	16.99
7	A'	1859	1765	194.10
8	A'	1529	1451	1.14
9	A'	1513	1437	10.68
10	A'	1492	1417	9.39
11	A'	1396	1325	5.37
12	A'	1363	1294	2.74
13	A'	1289	1223	0.18
14	A'	1260	1196	0.47
15	A'	1145	1087	0.54
16	A'	1044	991	2.59
17	A'	1012	961	0.74
18	A'	879	834	3.88
19	A'	863	819	0.41
20	A'	766	727	2.56
21	A'	660	626	1.75
22	A'	465	441	0.36
23	A'	397	377	1.16
24	A'	300	285	0.17
25	A'	91	86	2.55
26	A"	3155	2995	18.02
27	A"	3123	2964	32.96
28	A"	3072	2916	19.90
29	A"	3053	2898	2.02
30	A"	1514	1438	5.95
31	A"	1484	1408	7.74
32	A"	1405	1334	1.61
33	A"	1382	1312	13.74
34	A"	1361	1292	13.70
35	A"	1303	1237	0.36
36	A"	1254	1190	27.42
37	A"	1161	1102	17.69
38	A"	1102	1046	2.13
39	A"	1071	1017	5.01
40	A"	934	886	7.33
41	A"	913	867	0.00
42	A"	765	726	3.56
43	A"	490	465	10.57
44	A"	404	384	2.43
45	A"	177	168	0.88

Unscaled Zero Point Vibrational Energy (zpe) 33517.8 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 31818.4 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 B1B95/6-31G*

A	B	C
0.14147	0.08375	0.05873

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.417	1.073	0.000
C2	0.159	0.499	1.277
C3	0.159	0.499	-1.277
C4	0.159	-1.033	1.256
C5	0.159	-1.033	-1.256
C6	0.837	-1.569	0.000
O7	-1.275	1.928	0.000
H8	-0.400	0.902	2.122
H9	1.196	0.853	1.361
H10	-0.400	0.902	-2.122
H11	1.196	0.853	-1.361
H12	-0.875	-1.393	1.290
H13	0.652	-1.413	2.155
H14	-0.875	-1.393	-1.290
H15	0.652	-1.413	-2.155
H16	0.819	-2.663	0.000
H17	1.893	-1.273	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5136	1.5136	2.5183	2.5183	2.9245	1.2113	2.1291	2.1215	2.1291	2.1215	2.8201	3.4592	2.8201	3.4592	3.9350	3.2921
C2	1.5136		2.5531	1.5319	2.9593	2.5231	2.3933	1.0911	1.0983	3.4679	2.8557	2.1561	2.1611	3.3520	3.9590	3.4732	2.7883
C3	1.5136	2.5531		2.9593	1.5319	2.5231	2.3933	3.4679	2.8557	1.0911	1.0983	3.3520	3.9590	2.1561	2.1611	3.4732	2.7883
C4	2.5183	1.5319	2.9593		2.5111	1.5242	3.5211	2.1926	2.1540	3.9326	3.3874	1.0961	1.0937	2.7713	3.4668	2.1609	2.1543
C5	2.5183	2.9593	1.5319	2.5111		1.5242	3.5211	3.9326	3.3874	2.1926	2.1540	2.7713	3.4668	1.0961	1.0937	2.1609	2.1543
C6	2.9245	2.5231	2.5231	1.5242	1.5242		4.0852	3.4844	2.8012	3.4844	2.8012	2.1511	2.1684	2.1511	2.1684	1.0940	1.0975
O7	1.2113	2.3933	2.3933	3.5211	3.5211	4.0852		2.5141	3.0186	2.5141	3.0186	3.5845	4.4179	3.5845	4.4179	5.0458	4.5033
H8	2.1291	1.0911	3.4679	2.1926	3.9326	3.4844	2.5141		1.7688	4.2443	3.8316	2.4867	2.5433	4.1393	4.9760	4.3243	3.8069
H9	2.1215	1.0983	2.8557	2.1540	3.3874	2.8012	3.0186	1.7688		3.8316	2.7218	3.0555	2.4618	4.0445	4.2179	3.7888	2.6182
H10	2.1291	3.4679	1.0911	3.9326	2.1926	3.4844	2.5141	4.2443	3.8316		1.7688	4.1393	4.9760	2.4867	2.5433	4.3243	3.8069
H11	2.1215	2.8557	1.0983	3.3874	2.1540	2.8012	3.0186	3.8316	2.7218	1.7688		4.0445	4.2179	3.0555	2.4618	3.7888	2.6182
H12	2.8201	2.1561	3.3520	1.0961	2.7713	2.1511	3.5845	2.4867	3.0555	4.1393	4.0445		1.7554	2.5799	3.7683	2.4796	3.0570
H13	3.4592	2.1611	3.9590	1.0937	3.4668	2.1684	4.4179	2.5433	2.4618	4.9760	4.2179	1.7554		3.7683	4.3098	2.4967	2.4909
H14	2.8201	3.3520	2.1561	2.7713	1.0961	2.1511	3.5845	4.1393	4.0445	2.4867	3.0555	2.5799	3.7683		1.7554	2.4796	3.0570
H15	3.4592	3.9590	2.1611	3.4668	1.0937	2.1684	4.4179	4.9760	4.2179	2.5433	2.4618	3.7683	4.3098	1.7554		2.4967	2.4909
H16	3.9350	3.4732	3.4732	2.1609	2.1609	1.0940	5.0458	4.3243	3.7888	4.3243	3.7888	2.4796	2.4967	2.4796	2.4967		1.7575
H17	3.2921	2.7883	2.7883	2.1543	2.1543	1.0975	4.5033	3.8069	2.6182	3.8069	2.6182	3.0570	2.4909	3.0570	2.4909	1.7575

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.566	C1	C2	H8	108.563
C1	C2	H9	107.572	C1	C3	C5	111.566
C1	C3	H10	108.563	C1	C3	H11	107.572
C2	C1	C3	115.001	C2	C1	O7	122.500
C2	C4	C6	111.300	C2	C4	H12	109.136
C2	C4	H13	109.668	C3	C1	O7	122.500
C3	C5	C6	111.300	C3	C5	H14	109.136
C3	C5	H15	109.668	C4	C2	H8	112.335
C4	C2	H9	108.847	C4	C6	C5	110.922
C4	C6	H16	110.157	C4	C6	H17	109.435
C5	C3	H10	112.335	C5	C3	H11	108.847
C5	C6	H16	110.157	C5	C6	H17	109.435
C6	C4	H12	109.263	C6	C4	H13	110.779
C6	C5	H14	109.263	C6	C5	H15	110.779
H8	C2	H9	107.779	H10	C3	H11	107.779
H12	C4	H13	106.567	H14	C5	H15	106.567
H16	C6	H17	106.636

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.450
2	C	-0.389
3	C	-0.389
4	C	-0.318
5	C	-0.318
6	C	-0.312
7	O	-0.446
8	H	0.189
9	H	0.175
10	H	0.189
11	H	0.175
12	H	0.168
13	H	0.168
14	H	0.168
15	H	0.168
16	H	0.167
17	H	0.155

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

	x	y	z	Total
	2.055	-2.313	0.000	3.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.670	4.653	0.000
y	4.653	-47.501	0.000
z	0.000	0.000	-40.895

Traceless
	x	y	z
x	-0.472	4.653	0.000
y	4.653	-4.719	0.000
z	0.000	0.000	5.190

Polar
3z²-r²	10.381
x²-y²	2.831
xy	4.653
xz	0.000
yz	0.000

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

	x	y	z
x	8.481	-1.078	0.000
y	-1.078	9.488	0.000
z	0.000	0.000	9.324

<r²> (average value of r²) Å²

<r²>	207.040
(<r²>)^1/2	14.389

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)