CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-309.797468
Energy at 298.15K	-309.809654
Nuclear repulsion energy	309.256384

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3014	14.42
2	A'	3092	2984	42.46
3	A'	3086	2978	39.70
4	A'	3036	2930	43.25
5	A'	3027	2921	10.46
6	A'	3025	2919	19.52
7	A'	1825	1761	201.34
8	A'	1475	1423	0.89
9	A'	1457	1406	9.53
10	A'	1437	1386	8.53
11	A'	1368	1320	5.96
12	A'	1335	1288	1.94
13	A'	1268	1224	0.53
14	A'	1235	1191	0.88
15	A'	1126	1086	0.29
16	A'	1037	1001	2.96
17	A'	1003	968	1.00
18	A'	869	839	3.43
19	A'	858	828	0.43
20	A'	760	734	3.28
21	A'	658	635	1.75
22	A'	475	458	0.31
23	A'	405	391	1.07
24	A'	307	296	0.13
25	A'	98	94	2.33
26	A"	3122	3013	18.40
27	A"	3088	2980	32.40
28	A"	3035	2929	20.04
29	A"	3021	2916	2.60
30	A"	1458	1407	6.98
31	A"	1428	1378	8.57
32	A"	1377	1329	2.71
33	A"	1353	1306	13.97
34	A"	1335	1288	14.74
35	A"	1278	1233	0.25
36	A"	1232	1188	22.94
37	A"	1148	1108	16.77
38	A"	1093	1055	3.37
39	A"	1054	1017	4.27
40	A"	926	894	8.17
41	A"	899	867	0.10
42	A"	755	729	4.18
43	A"	491	473	9.65
44	A"	412	398	2.46
45	A"	178	172	0.70

Unscaled Zero Point Vibrational Energy (zpe) 33032.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 31876.5 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/cc-pVDZ

A	B	C
0.14079	0.08287	0.05807

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.411	1.083	0.000
C2	0.155	0.496	1.281
C3	0.155	0.496	-1.281
C4	0.155	-1.040	1.261
C5	0.155	-1.040	-1.261
C6	0.824	-1.586	0.000
O7	-1.250	1.959	0.000
H8	-0.410	0.904	2.130
H9	1.198	0.856	1.370
H10	-0.410	0.904	-2.130
H11	1.198	0.856	-1.370
H12	-0.888	-1.401	1.306
H13	0.655	-1.424	2.165
H14	-0.888	-1.401	-1.306
H15	0.655	-1.424	-2.165
H16	0.791	-2.688	0.000
H17	1.895	-1.307	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5182	1.5182	2.5327	2.5327	2.9410	1.2137	2.1375	2.1253	2.1375	2.1253	2.8461	3.4791	2.8461	3.4791	3.9577	3.3208
C2	1.5182		2.5611	1.5354	2.9690	2.5341	2.3995	1.0994	1.1068	3.4812	2.8710	2.1645	2.1714	3.3724	3.9756	3.4899	2.8135
C3	1.5182	2.5611		2.9690	1.5354	2.5341	2.3995	3.4812	2.8710	1.0994	1.1068	3.3724	3.9756	2.1645	2.1714	3.4899	2.8135
C4	2.5327	1.5354	2.9690		2.5214	1.5283	3.5438	2.2034	2.1660	3.9492	3.4059	1.1050	1.1021	2.7937	3.4832	2.1703	2.1648
C5	2.5327	2.9690	1.5354	2.5214		1.5283	3.5438	3.9492	3.4059	2.2034	2.1660	2.7937	3.4832	1.1050	1.1021	2.1703	2.1648
C6	2.9410	2.5341	2.5341	1.5283	1.5283		4.1078	3.5021	2.8249	3.5021	2.8249	2.1613	2.1779	2.1613	2.1779	1.1024	1.1061
O7	1.2137	2.3995	2.3995	3.5438	3.5438	4.1078		2.5209	3.0149	2.5209	3.0149	3.6227	4.4451	3.6227	4.4451	5.0757	4.5345
H8	2.1375	1.0994	3.4812	2.2034	3.9492	3.5021	2.5209		1.7795	4.2600	3.8522	2.4943	2.5601	4.1648	5.0001	4.3457	3.8395
H9	2.1253	1.1068	2.8710	2.1660	3.4059	2.8249	3.0149	1.7795		3.8522	2.7401	3.0736	2.4743	4.0746	4.2412	3.8212	2.6535
H10	2.1375	3.4812	1.0994	3.9492	2.2034	3.5021	2.5209	4.2600	3.8522		1.7795	4.1648	5.0001	2.4943	2.5601	4.3457	3.8395
H11	2.1253	2.8710	1.1068	3.4059	2.1660	2.8249	3.0149	3.8522	2.7401	1.7795		4.0746	4.2412	3.0736	2.4743	3.8212	2.6535
H12	2.8461	2.1645	3.3724	1.1050	2.7937	2.1613	3.6227	2.4943	3.0736	4.1648	4.0746		1.7661	2.6113	3.7982	2.4859	3.0752
H13	3.4791	2.1714	3.9756	1.1021	3.4832	2.1779	4.4451	2.5601	2.4743	5.0001	4.2412	1.7661		3.7982	4.3303	2.5111	2.4978
H14	2.8461	3.3724	2.1645	2.7937	1.1050	2.1613	3.6227	4.1648	4.0746	2.4943	3.0736	2.6113	3.7982		1.7661	2.4859	3.0752
H15	3.4791	3.9756	2.1714	3.4832	1.1021	2.1779	4.4451	5.0001	4.2412	2.5601	2.4743	3.7982	4.3303	1.7661		2.5111	2.4978
H16	3.9577	3.4899	3.4899	2.1703	2.1703	1.1024	5.0757	4.3457	3.8212	4.3457	3.8212	2.4859	2.5111	2.4859	2.5111		1.7679
H17	3.3208	2.8135	2.8135	2.1648	2.1648	1.1061	4.5345	3.8395	2.6535	3.8395	2.6535	3.0752	2.4978	3.0752	2.4978	1.7679

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.077	C1	C2	H8	108.427
C1	C2	H9	107.076	C1	C3	C5	112.077
C1	C3	H10	108.427	C1	C3	H11	107.076
C2	C1	C3	115.013	C2	C1	O7	122.493
C2	C4	C6	111.611	C2	C4	H12	109.034
C2	C4	H13	109.734	C3	C1	O7	122.493
C3	C5	C6	111.611	C3	C5	H14	109.034
C3	C5	H15	109.734	C4	C2	H8	112.447
C4	C2	H9	109.046	C4	C6	C5	111.159
C4	C6	H16	110.127	C4	C6	H17	109.475
C5	C3	H10	112.447	C5	C3	H11	109.046
C5	C6	H16	110.127	C5	C6	H17	109.475
C6	C4	H12	109.269	C6	C4	H13	110.740
C6	C5	H14	109.269	C6	C5	H15	110.740
H8	C2	H9	107.532	H10	C3	H11	107.532
H12	C4	H13	106.295	H14	C5	H15	106.295
H16	C6	H17	106.358

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.045
2	C	-0.031
3	C	-0.031
4	C	-0.061
5	C	-0.061
6	C	-0.061
7	O	-0.216
8	H	0.042
9	H	0.055
10	H	0.042
11	H	0.055
12	H	0.043
13	H	0.035
14	H	0.043
15	H	0.035
16	H	0.033
17	H	0.032

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

	x	y	z	Total
	1.954	-2.280	0.000	3.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.757	4.468	0.000
y	4.468	-47.876	0.000
z	0.000	0.000	-41.361

Traceless
	x	y	z
x	-0.139	4.468	0.000
y	4.468	-4.817	0.000
z	0.000	0.000	4.955

Polar
3z²-r²	9.911
x²-y²	3.119
xy	4.468
xz	0.000
yz	0.000

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

	x	y	z
x	8.833	-1.057	0.000
y	-1.057	10.049	0.000
z	0.000	0.000	10.021

<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/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)