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	-309.654852
Energy at 298.15K	-309.667071
Nuclear repulsion energy	309.175875

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'	3148	3002	14.24
2	A'	3120	2976	45.65
3	A'	3110	2966	45.02
4	A'	3060	2918	38.03
5	A'	3045	2904	14.87
6	A'	3044	2903	17.43
7	A'	1751	1670	155.41
8	A'	1540	1469	4.87
9	A'	1531	1460	11.88
10	A'	1509	1439	13.47
11	A'	1404	1339	1.78
12	A'	1367	1304	6.33
13	A'	1294	1234	0.10
14	A'	1272	1213	1.62
15	A'	1158	1105	0.94
16	A'	1061	1012	3.34
17	A'	1022	974	1.21
18	A'	894	852	5.42
19	A'	865	824	0.32
20	A'	770	734	2.01
21	A'	661	631	2.72
22	A'	474	452	0.26
23	A'	401	382	1.26
24	A'	301	287	0.16
25	A'	93	89	2.90
26	A"	3146	3000	19.40
27	A"	3115	2970	34.42
28	A"	3059	2918	21.68
29	A"	3039	2899	1.85
30	A"	1529	1458	7.69
31	A"	1500	1431	11.08
32	A"	1403	1338	2.71
33	A"	1398	1333	4.07
34	A"	1359	1296	14.31
35	A"	1318	1257	5.08
36	A"	1282	1222	28.58
37	A"	1157	1103	19.63
38	A"	1125	1073	1.06
39	A"	1097	1046	5.76
40	A"	946	902	7.95
41	A"	922	879	2.06
42	A"	785	748	3.47
43	A"	488	466	10.43
44	A"	414	395	2.83
45	A"	179	170	1.22

Unscaled Zero Point Vibrational Energy (zpe) 33576.3 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 32021.7 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
0.14084	0.08273	0.05810

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	-0.408	1.070	0.000
C2	0.158	0.499	1.279
C3	0.158	0.499	-1.279
C4	0.158	-1.040	1.260
C5	0.158	-1.040	-1.260
C6	0.840	-1.579	0.000
O7	-1.276	1.954	0.000
H8	-0.411	0.899	2.121
H9	1.195	0.852	1.377
H10	-0.411	0.899	-2.121
H11	1.195	0.852	-1.377
H12	-0.878	-1.401	1.294
H13	0.653	-1.417	2.161
H14	-0.878	-1.401	-1.294
H15	0.653	-1.417	-2.161
H16	0.821	-2.674	0.000
H17	1.898	-1.281	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5107	1.5107	2.5225	2.5225	2.9291	1.2383	2.1277	2.1244	2.1277	2.1244	2.8286	3.4618	2.8286	3.4618	3.9412	3.2935
C2	1.5107		2.5573	1.5392	2.9689	2.5336	2.4100	1.0921	1.0999	3.4698	2.8725	2.1637	2.1668	3.3616	3.9682	3.4848	2.7982
C3	1.5107	2.5573		2.9689	1.5392	2.5336	2.4100	3.4698	2.8725	1.0921	1.0999	3.3616	3.9682	2.1637	2.1668	3.4848	2.7982
C4	2.5225	1.5392	2.9689		2.5204	1.5311	3.5510	2.1962	2.1610	3.9387	3.4073	1.0973	1.0947	2.7798	3.4772	2.1675	2.1618
C5	2.5225	2.9689	1.5392	2.5204		1.5311	3.5510	3.9387	3.4073	2.1962	2.1610	2.7798	3.4772	1.0973	1.0947	2.1675	2.1618
C6	2.9291	2.5336	2.5336	1.5311	1.5311		4.1185	3.4933	2.8166	3.4933	2.8166	2.1583	2.1750	2.1583	2.1750	1.0952	1.0989
O7	1.2383	2.4100	2.4100	3.5510	3.5510	4.1185		2.5218	3.0353	2.5218	3.0353	3.6177	4.4447	3.6177	4.4447	5.0811	4.5318
H8	2.1277	1.0921	3.4698	2.1962	3.9387	3.4933	2.5218		1.7705	4.2416	3.8488	2.4876	2.5489	4.1432	4.9827	4.3337	3.8183
H9	2.1244	1.0999	2.8725	2.1610	3.4073	2.8166	3.0353	1.7705		3.8488	2.7534	3.0625	2.4616	4.0626	4.2378	3.8042	2.6344
H10	2.1277	3.4698	1.0921	3.9387	2.1962	3.4933	2.5218	4.2416	3.8488		1.7705	4.1432	4.9827	2.4876	2.5489	4.3337	3.8183
H11	2.1244	2.8725	1.0999	3.4073	2.1610	2.8166	3.0353	3.8488	2.7534	1.7705		4.0626	4.2378	3.0625	2.4616	3.8042	2.6344
H12	2.8286	2.1637	3.3616	1.0973	2.7798	2.1583	3.6177	2.4876	3.0625	4.1432	4.0626		1.7592	2.5881	3.7788	2.4864	3.0649
H13	3.4618	2.1668	3.9682	1.0947	3.4772	2.1750	4.4447	2.5489	2.4616	4.9827	4.2378	1.7592		3.7788	4.3216	2.5054	2.4975
H14	2.8286	3.3616	2.1637	2.7798	1.0973	2.1583	3.6177	4.1432	4.0626	2.4876	3.0625	2.5881	3.7788		1.7592	2.4864	3.0649
H15	3.4618	3.9682	2.1668	3.4772	1.0947	2.1750	4.4447	4.9827	4.2378	2.5489	2.4616	3.7788	4.3216	1.7592		2.5054	2.4975
H16	3.9412	3.4848	3.4848	2.1675	2.1675	1.0952	5.0811	4.3337	3.8042	4.3337	3.8042	2.4864	2.5054	2.4864	2.5054		1.7610
H17	3.2935	2.7982	2.7982	2.1618	2.1618	1.0989	4.5318	3.8183	2.6344	3.8183	2.6344	3.0649	2.4975	3.0649	2.4975	1.7610

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.600	C1	C2	H8	108.600
C1	C2	H9	107.898	C1	C3	C5	111.600
C1	C3	H10	108.600	C1	C3	H11	107.898
C2	C1	C3	115.648	C2	C1	O7	122.176
C2	C4	C6	111.222	C2	C4	H12	109.157
C2	C4	H13	109.556	C3	C1	O7	122.176
C3	C5	C6	111.222	C3	C5	H14	109.157
C3	C5	H15	109.556	C4	C2	H8	112.037
C4	C2	H9	108.801	C4	C6	C5	110.787
C4	C6	H16	110.134	C4	C6	H17	109.467
C5	C3	H10	112.037	C5	C3	H11	108.801
C5	C6	H16	110.134	C5	C6	H17	109.467
C6	C4	H12	109.288	C6	C4	H13	110.755
C6	C5	H14	109.288	C6	C5	H15	110.755
H8	C2	H9	107.749	H10	C3	H11	107.749
H12	C4	H13	106.748	H14	C5	H15	106.748
H16	C6	H17	106.764

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.354
2	C	-0.359
3	C	-0.359
4	C	-0.301
5	C	-0.301
6	C	-0.299
7	O	-0.416
8	H	0.186
9	H	0.175
10	H	0.186
11	H	0.175
12	H	0.163
13	H	0.162
14	H	0.163
15	H	0.162
16	H	0.160
17	H	0.150

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

	x	y	z	Total
	2.274	-2.590	0.000	3.447
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.386	5.239	0.000
y	5.239	-48.543	0.000
z	0.000	0.000	-40.921

Traceless
	x	y	z
x	-0.654	5.239	0.000
y	5.239	-5.389	0.000
z	0.000	0.000	6.043

Polar
3z²-r²	12.087
x²-y²	3.156
xy	5.239
xz	0.000
yz	0.000

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

	x	y	z
x	8.498	-1.174	0.000
y	-1.174	9.474	0.000
z	0.000	0.000	9.133

<r²> (average value of r²) Å²

<r²>	209.102
(<r²>)^1/2	14.460

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)