CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-309.905254
Energy at 298.15K	-309.917406
Nuclear repulsion energy	308.521293

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2995	16.92
2	A'	3086	2965	51.32
3	A'	3078	2957	46.37
4	A'	3037	2918	41.92
5	A'	3023	2904	16.64
6	A'	3022	2904	13.60
7	A'	1817	1746	183.96
8	A'	1518	1459	0.58
9	A'	1503	1444	7.51
10	A'	1482	1424	6.78
11	A'	1387	1332	7.13
12	A'	1352	1299	2.05
13	A'	1277	1227	0.22
14	A'	1253	1203	0.42
15	A'	1140	1095	0.32
16	A'	1027	987	2.66
17	A'	1004	964	0.67
18	A'	876	842	3.49
19	A'	843	810	0.14
20	A'	750	721	3.20
21	A'	653	627	1.58
22	A'	477	458	0.31
23	A'	404	388	1.31
24	A'	306	294	0.20
25	A'	94	90	2.65
26	A"	3116	2994	20.42
27	A"	3081	2960	36.50
28	A"	3035	2916	20.41
29	A"	3016	2898	2.32
30	A"	1503	1444	3.88
31	A"	1474	1416	5.92
32	A"	1389	1335	0.56
33	A"	1373	1319	9.26
34	A"	1344	1291	11.75
35	A"	1293	1242	0.22
36	A"	1241	1192	30.65
37	A"	1139	1095	21.89
38	A"	1082	1039	0.72
39	A"	1065	1023	6.98
40	A"	920	884	3.92
41	A"	899	864	2.22
42	A"	762	732	4.30
43	A"	488	469	9.74
44	A"	415	399	2.55
45	A"	179	172	0.85

Unscaled Zero Point Vibrational Energy (zpe) 33169.3 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 31869.1 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/6-31G**

A	B	C
0.13990	0.08238	0.05764

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.410	1.087	0.000
C2	0.155	0.498	1.287
C3	0.155	0.498	-1.287
C4	0.155	-1.045	1.267
C5	0.155	-1.045	-1.267
C6	0.826	-1.594	0.000
O7	-1.248	1.969	0.000
H8	-0.413	0.901	2.130
H9	1.192	0.854	1.383
H10	-0.413	0.901	-2.130
H11	1.192	0.854	-1.383
H12	-0.882	-1.404	1.311
H13	0.654	-1.425	2.165
H14	-0.882	-1.404	-1.311
H15	0.654	-1.425	-2.165
H16	0.789	-2.689	0.000
H17	1.890	-1.317	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5239	1.5239	2.5432	2.5432	2.9521	1.2165	2.1382	2.1294	2.1382	2.1294	2.8540	3.4826	2.8540	3.4826	3.9621	3.3270
C2	1.5239		2.5740	1.5431	2.9836	2.5462	2.4058	1.0931	1.1003	3.4872	2.8864	2.1662	2.1721	3.3828	3.9827	3.4955	2.8215
C3	1.5239	2.5740		2.9836	1.5431	2.5462	2.4058	3.4872	2.8864	1.0931	1.1003	3.3828	3.9827	2.1662	2.1721	3.4955	2.8215
C4	2.5432	1.5431	2.9836		2.5333	1.5350	3.5574	2.2029	2.1661	3.9554	3.4205	1.0981	1.0957	2.8017	3.4883	2.1705	2.1654
C5	2.5432	2.9836	1.5431	2.5333		1.5350	3.5574	3.9554	3.4205	2.2029	2.1661	2.8017	3.4883	1.0981	1.0957	2.1705	2.1654
C6	2.9521	2.5462	2.5462	1.5350	1.5350		4.1225	3.5064	2.8348	3.5064	2.8348	2.1617	2.1781	2.1617	2.1781	1.0961	1.0993
O7	1.2165	2.4058	2.4058	3.5574	3.5574	4.1225		2.5251	3.0185	2.5251	3.0185	3.6369	4.4523	3.6369	4.4523	5.0842	4.5435
H8	2.1382	1.0931	3.4872	2.2029	3.9554	3.5064	2.5251		1.7704	4.2601	3.8625	2.4902	2.5589	4.1682	4.9992	4.3440	3.8414
H9	2.1294	1.1003	2.8864	2.1661	3.4205	2.8348	3.0185	1.7704		3.8625	2.7663	3.0660	2.4678	4.0811	4.2505	3.8244	2.6666
H10	2.1382	3.4872	1.0931	3.9554	2.2029	3.5064	2.5251	4.2601	3.8625		1.7704	4.1682	4.9992	2.4902	2.5589	4.3440	3.8414
H11	2.1294	2.8864	1.1003	3.4205	2.1661	2.8348	3.0185	3.8625	2.7663	1.7704		4.0811	4.2505	3.0660	2.4678	3.8244	2.6666
H12	2.8540	2.1662	3.3828	1.0981	2.8017	2.1617	3.6369	2.4902	3.0660	4.1682	4.0811		1.7576	2.6227	3.8005	2.4830	3.0676
H13	3.4826	2.1721	3.9827	1.0957	3.4883	2.1781	4.4523	2.5589	2.4678	4.9992	4.2505	1.7576		3.8005	4.3295	2.5106	2.4949
H14	2.8540	3.3828	2.1662	2.8017	1.0981	2.1617	3.6369	4.1682	4.0811	2.4902	3.0660	2.6227	3.8005		1.7576	2.4830	3.0676
H15	3.4826	3.9827	2.1721	3.4883	1.0957	2.1781	4.4523	4.9992	4.2505	2.5589	2.4678	3.8005	4.3295	1.7576		2.5106	2.4949
H16	3.9621	3.4955	3.4955	2.1705	2.1705	1.0961	5.0842	4.3440	3.8244	4.3440	3.8244	2.4830	2.5106	2.4830	2.5106		1.7593
H17	3.3270	2.8215	2.8215	2.1654	2.1654	1.0993	4.5435	3.8414	2.6666	3.8414	2.6666	3.0676	2.4949	3.0676	2.4949	1.7593

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.036	C1	C2	H8	108.453
C1	C2	H9	107.367	C1	C3	C5	112.036
C1	C3	H10	108.453	C1	C3	H11	107.367
C2	C1	C3	115.242	C2	C1	O7	122.378
C2	C4	C6	111.625	C2	C4	H12	109.041
C2	C4	H13	109.634	C3	C1	O7	122.378
C3	C5	C6	111.625	C3	C5	H14	109.041
C3	C5	H15	109.634	C4	C2	H8	112.242
C4	C2	H9	108.905	C4	C6	C5	111.209
C4	C6	H16	110.045	C4	C6	H17	109.453
C5	C3	H10	112.242	C5	C3	H11	108.905
C5	C6	H16	110.045	C5	C6	H17	109.453
C6	C4	H12	109.241	C6	C4	H13	110.668
C6	C5	H14	109.241	C6	C5	H15	110.668
H8	C2	H9	107.630	H10	C3	H11	107.630
H12	C4	H13	106.484	H14	C5	H15	106.484
H16	C6	H17	106.521

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.426
2	C	-0.247
3	C	-0.247
4	C	-0.190
5	C	-0.190
6	C	-0.182
7	O	-0.447
8	H	0.121
9	H	0.114
10	H	0.121
11	H	0.114
12	H	0.106
13	H	0.101
14	H	0.106
15	H	0.101
16	H	0.098
17	H	0.094

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

	x	y	z	Total
	1.998	-2.340	0.000	3.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.858	4.653	0.000
y	4.653	-48.074	0.000
z	0.000	0.000	-41.270

Traceless
	x	y	z
x	-0.186	4.653	0.000
y	4.653	-5.009	0.000
z	0.000	0.000	5.196

Polar
3z²-r²	10.391
x²-y²	3.215
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	8.559	-1.091	0.000
y	-1.091	9.694	0.000
z	0.000	0.000	9.519

<r²> (average value of r²) Å²

<r²>	210.178
(<r²>)^1/2	14.498

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)