CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-309.804539
Energy at 298.15K	-309.816660
Nuclear repulsion energy	310.933662

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	2998	20.08
2	A'	3096	2968	54.63
3	A'	3090	2962	51.37
4	A'	3046	2919	52.18
5	A'	3034	2909	11.63
6	A'	3030	2904	19.56
7	A'	1830	1754	214.15
8	A'	1509	1446	2.24
9	A'	1495	1433	12.56
10	A'	1474	1413	10.45
11	A'	1380	1323	3.07
12	A'	1350	1294	4.33
13	A'	1281	1228	0.17
14	A'	1252	1200	1.42
15	A'	1136	1089	0.71
16	A'	1036	993	3.18
17	A'	1005	964	1.14
18	A'	872	836	4.04
19	A'	856	820	0.80
20	A'	759	728	3.09
21	A'	659	632	1.67
22	A'	463	444	0.27
23	A'	395	379	1.08
24	A'	298	286	0.12
25	A'	89	86	2.66
26	A"	3126	2996	24.42
27	A"	3092	2964	40.52
28	A"	3044	2918	20.57
29	A"	3028	2903	3.62
30	A"	1495	1433	7.37
31	A"	1465	1404	9.94
32	A"	1389	1331	1.84
33	A"	1369	1312	9.09
34	A"	1346	1291	17.44
35	A"	1297	1243	0.72
36	A"	1244	1192	22.38
37	A"	1150	1103	19.28
38	A"	1093	1047	1.97
39	A"	1064	1020	6.49
40	A"	926	888	8.63
41	A"	904	867	0.00
42	A"	757	726	4.31
43	A"	491	471	10.39
44	A"	402	385	2.31
45	A"	174	167	0.74

Unscaled Zero Point Vibrational Energy (zpe) 33207.6 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 31832.8 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 B1B95/6-311G*

A	B	C
0.14148	0.08402	0.05893

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.419	-1.073	0.000
C2	-0.162	-0.502	1.275
C3	-0.162	-0.502	-1.275
C4	-0.162	1.029	1.255
C5	-0.162	1.029	-1.255
C6	-0.837	1.567	0.000
O7	1.285	-1.913	0.000
H8	0.395	-0.906	2.120
H9	-1.197	-0.856	1.358
H10	0.395	-0.906	-2.120
H11	-1.197	-0.856	-1.358
H12	0.872	1.389	1.293
H13	-0.654	1.410	2.153
H14	0.872	1.389	-1.293
H15	-0.654	1.410	-2.153
H16	-0.818	2.660	0.000
H17	-1.894	1.274	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5129	1.5129	2.5162	2.5162	2.9233	1.2067	2.1268	2.1223	2.1268	2.1223	2.8173	3.4571	2.8173	3.4571	3.9322	3.2956
C2	1.5129		2.5496	1.5311	2.9569	2.5218	2.3899	1.0900	1.0973	3.4640	2.8515	2.1549	2.1603	3.3520	3.9557	3.4712	2.7894
C3	1.5129	2.5496		2.9569	1.5311	2.5218	2.3899	3.4640	2.8515	1.0900	1.0973	3.3520	3.9557	2.1549	2.1603	3.4712	2.7894
C4	2.5162	1.5311	2.9569		2.5098	1.5230	3.5109	2.1916	2.1534	3.9300	3.3847	1.0952	1.0927	2.7729	3.4645	2.1595	2.1531
C5	2.5162	2.9569	1.5311	2.5098		1.5230	3.5109	3.9300	3.3847	2.1916	2.1534	2.7729	3.4645	1.0952	1.0927	2.1595	2.1531
C6	2.9233	2.5218	2.5218	1.5230	1.5230		4.0760	3.4823	2.8010	3.4823	2.8010	2.1504	2.1669	2.1504	2.1669	1.0930	1.0966
O7	1.2067	2.3899	2.3899	3.5109	3.5109	4.0760		2.5104	3.0207	2.5104	3.0207	3.5700	4.4088	3.5700	4.4088	5.0332	4.5021
H8	2.1268	1.0900	3.4640	2.1916	3.9300	3.4823	2.5104		1.7656	4.2402	3.8259	2.4854	2.5421	4.1401	4.9723	4.3218	3.8065
H9	2.1223	1.0973	2.8515	2.1534	3.3847	2.8010	3.0207	1.7656		3.8259	2.7169	3.0538	2.4620	4.0436	4.2146	3.7881	2.6213
H10	2.1268	3.4640	1.0900	3.9300	2.1916	3.4823	2.5104	4.2402	3.8259		1.7656	4.1401	4.9723	2.4854	2.5421	4.3218	3.8065
H11	2.1223	2.8515	1.0973	3.3847	2.1534	2.8010	3.0207	3.8259	2.7169	1.7656		4.0436	4.2146	3.0538	2.4620	3.7881	2.6213
H12	2.8173	2.1549	3.3520	1.0952	2.7729	2.1504	3.5700	2.4854	3.0538	4.1401	4.0436		1.7517	2.5856	3.7688	2.4783	3.0554
H13	3.4571	2.1603	3.9557	1.0927	3.4645	2.1669	4.4088	2.5421	2.4620	4.9723	4.2146	1.7517		3.7688	4.3068	2.4953	2.4888
H14	2.8173	3.3520	2.1549	2.7729	1.0952	2.1504	3.5700	4.1401	4.0436	2.4854	3.0538	2.5856	3.7688		1.7517	2.4783	3.0554
H15	3.4571	3.9557	2.1603	3.4645	1.0927	2.1669	4.4088	4.9723	4.2146	2.5421	2.4620	3.7688	4.3068	1.7517		2.4953	2.4888
H16	3.9322	3.4712	3.4712	2.1595	2.1595	1.0930	5.0332	4.3218	3.7881	4.3218	3.7881	2.4783	2.4953	2.4783	2.4953		1.7539
H17	3.2956	2.7894	2.7894	2.1531	2.1531	1.0966	4.5021	3.8065	2.6213	3.8065	2.6213	3.0554	2.4888	3.0554	2.4888	1.7539

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.503	C1	C2	H8	108.495
C1	C2	H9	107.727	C1	C3	C5	111.503
C1	C3	H10	108.495	C1	C3	H11	107.727
C2	C1	C3	114.833	C2	C1	O7	122.583
C2	C4	C6	111.319	C2	C4	H12	109.143
C2	C4	H13	109.720	C3	C1	O7	122.583
C3	C5	C6	111.319	C3	C5	H14	109.143
C3	C5	H15	109.720	C4	C2	H8	112.380
C4	C2	H9	108.910	C4	C6	C5	110.962
C4	C6	H16	110.187	C4	C6	H17	109.470
C5	C3	H10	112.380	C5	C3	H11	108.910
C5	C6	H16	110.187	C5	C6	H17	109.470
C6	C4	H12	109.338	C6	C4	H13	110.800
C6	C5	H14	109.338	C6	C5	H15	110.800
H8	C2	H9	107.649	H10	C3	H11	107.649
H12	C4	H13	106.384	H14	C5	H15	106.384
H16	C6	H17	106.456

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.351
2	C	-0.523
3	C	-0.523
4	C	-0.442
5	C	-0.442
6	C	-0.443
7	O	-0.297
8	H	0.246
9	H	0.233
10	H	0.246
11	H	0.233
12	H	0.228
13	H	0.230
14	H	0.228
15	H	0.230
16	H	0.229
17	H	0.216

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

	x	y	z	Total
	-2.076	2.304	0.000	3.101
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.379	4.682	0.000
y	4.682	-48.134	0.000
z	0.000	0.000	-41.600

Traceless
	x	y	z
x	-0.512	4.682	0.000
y	4.682	-4.644	0.000
z	0.000	0.000	5.157

Polar
3z²-r²	10.313
x²-y²	2.754
xy	4.682
xz	0.000
yz	0.000

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

	x	y	z
x	8.980	-1.076	0.000
y	-1.076	10.086	0.000
z	0.000	0.000	10.043

<r²> (average value of r²) Å²

<r²>	207.020
(<r²>)^1/2	14.388

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)