CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-308.091320
Energy at 298.15K	-308.103556
Nuclear repulsion energy	308.726031

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3018	12.99
2	A'	3113	2992	37.19
3	A'	3098	2978	31.14
4	A'	3058	2940	24.81
5	A'	3053	2934	3.30
6	A'	3045	2927	16.28
7	A'	1762	1694	122.37
8	A'	1546	1486	6.13
9	A'	1536	1477	15.29
10	A'	1515	1456	14.58
11	A'	1398	1344	0.12
12	A'	1369	1316	8.48
13	A'	1294	1244	2.95
14	A'	1275	1226	1.37
15	A'	1151	1106	1.88
16	A'	1044	1004	3.03
17	A'	1016	976	2.60
18	A'	892	858	5.81
19	A'	845	812	0.29
20	A'	754	725	3.27
21	A'	669	643	1.71
22	A'	485	466	0.25
23	A'	407	391	0.84
24	A'	307	295	0.15
25	A'	101	97	1.42
26	A"	3138	3016	16.38
27	A"	3105	2985	23.20
28	A"	3058	2939	19.71
29	A"	3046	2928	2.10
30	A"	1534	1475	8.13
31	A"	1505	1446	10.89
32	A"	1400	1345	0.42
33	A"	1393	1339	0.47
34	A"	1350	1298	13.26
35	A"	1328	1277	0.94
36	A"	1257	1208	25.41
37	A"	1152	1107	16.45
38	A"	1102	1059	11.61
39	A"	1082	1040	17.79
40	A"	940	903	3.61
41	A"	903	868	6.21
42	A"	780	749	6.29
43	A"	478	460	8.99
44	A"	412	396	1.96
45	A"	178	171	0.98

Unscaled Zero Point Vibrational Energy (zpe) 33506.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 32206.7 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 B3PW91/3-21G

A	B	C
0.13911	0.08274	0.05868

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.456	-1.062	0.000
C2	-0.186	-0.525	1.270
C3	-0.186	-0.525	-1.270
C4	-0.186	1.023	1.263
C5	-0.186	1.023	-1.263
C6	-0.883	1.559	0.000
O7	1.406	-1.850	0.000
H8	0.356	-0.923	2.133
H9	-1.228	-0.877	1.308
H10	0.356	-0.923	-2.133
H11	-1.228	-0.877	-1.308
H12	0.852	1.382	1.285
H13	-0.687	1.393	2.166
H14	0.852	1.382	-1.285
H15	-0.687	1.393	-2.166
H16	-0.870	2.657	0.000
H17	-1.935	1.238	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5211	1.5211	2.5212	2.5212	2.9439	1.2336	2.1401	2.1408	2.1401	2.1408	2.7902	3.4682	2.7902	3.4682	3.9484	3.3186
C2	1.5211		2.5395	1.5483	2.9683	2.5383	2.4294	1.0943	1.1005	3.4687	2.8022	2.1718	2.1759	3.3534	3.9669	3.4935	2.7895
C3	1.5211	2.5395		2.9683	1.5483	2.5383	2.4294	3.4687	2.8022	1.0943	1.1005	3.3534	3.9669	2.1718	2.1759	3.4935	2.7895
C4	2.5212	1.5483	2.9683		2.5255	1.5387	3.5190	2.1996	2.1675	3.9513	3.3619	1.0987	1.0971	2.7748	3.4849	2.1750	2.1678
C5	2.5212	2.9683	1.5483	2.5255		1.5387	3.5190	3.9513	3.3619	2.1996	2.1675	2.7748	3.4849	1.0987	1.0971	2.1750	2.1678
C6	2.9439	2.5383	2.5383	1.5387	1.5387		4.1062	3.4995	2.7863	3.4995	2.7863	2.1663	2.1813	2.1663	2.1813	1.0976	1.0999
O7	1.2336	2.4294	2.4294	3.5190	3.5190	4.1062		2.5520	3.0979	2.5520	3.0979	3.5223	4.4259	3.5223	4.4259	5.0485	4.5498
H8	2.1401	1.0943	3.4687	2.1996	3.9513	3.4995	2.5520		1.7870	4.2664	3.7882	2.5059	2.5402	4.1530	4.9936	4.3436	3.8040
H9	2.1408	1.1005	2.8022	2.1675	3.3619	2.7863	3.0979	1.7870		3.7882	2.6152	3.0711	2.4868	4.0193	4.1849	3.7849	2.5853
H10	2.1401	3.4687	1.0943	3.9513	2.1996	3.4995	2.5520	4.2664	3.7882		1.7870	4.1530	4.9936	2.5059	2.5402	4.3436	3.8040
H11	2.1408	2.8022	1.1005	3.3619	2.1675	2.7863	3.0979	3.7882	2.6152	1.7870		4.0193	4.1849	3.0711	2.4868	3.7849	2.5853
H12	2.7902	2.1718	3.3534	1.0987	2.7748	2.1663	3.5223	2.5059	3.0711	4.1530	4.0193		1.7727	2.5708	3.7789	2.4978	3.0724
H13	3.4682	2.1759	3.9669	1.0971	3.4849	2.1813	4.4259	2.5402	2.4868	4.9936	4.1849	1.7727		3.7789	4.3322	2.5143	2.5049
H14	2.7902	3.3534	2.1718	2.7748	1.0987	2.1663	3.5223	4.1530	4.0193	2.5059	3.0711	2.5708	3.7789		1.7727	2.4978	3.0724
H15	3.4682	3.9669	2.1759	3.4849	1.0971	2.1813	4.4259	4.9936	4.1849	2.5402	2.4868	3.7789	4.3322	1.7727		2.5143	2.5049
H16	3.9484	3.4935	3.4935	2.1750	2.1750	1.0976	5.0485	4.3436	3.7849	4.3436	3.7849	2.4978	2.5143	2.4978	2.5143		1.7740
H17	3.3186	2.7895	2.7895	2.1678	2.1678	1.0999	4.5498	3.8040	2.5853	3.8040	2.5853	3.0724	2.5049	3.0724	2.5049	1.7740

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.444	C1	C2	H8	108.727
C1	C2	H9	108.420	C1	C3	C5	110.444
C1	C3	H10	108.727	C1	C3	H11	108.420
C2	C1	C3	113.180	C2	C1	O7	123.410
C2	C4	C6	110.622	C2	C4	H12	109.088
C2	C4	H13	109.494	C3	C1	O7	123.410
C3	C5	C6	110.622	C3	C5	H14	109.088
C3	C5	H15	109.494	C4	C2	H8	111.531
C4	C2	H9	108.642	C4	C6	C5	110.304
C4	C6	H16	110.055	C4	C6	H17	109.360
C5	C3	H10	111.531	C5	C3	H11	108.642
C5	C6	H16	110.055	C5	C6	H17	109.360
C6	C4	H12	109.316	C6	C4	H13	110.585
C6	C5	H14	109.316	C6	C5	H15	110.585
H8	C2	H9	109.014	H10	C3	H11	109.014
H12	C4	H13	107.674	H14	C5	H15	107.674
H16	C6	H17	107.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.452
2	C	-0.506
3	C	-0.506
4	C	-0.421
5	C	-0.421
6	C	-0.421
7	O	-0.450
8	H	0.243
9	H	0.231
10	H	0.243
11	H	0.231
12	H	0.223
13	H	0.224
14	H	0.223
15	H	0.224
16	H	0.221
17	H	0.210

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

	x	y	z	Total
	-2.135	2.115	0.000	3.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.603	4.601	0.000
y	4.601	-47.033	0.000
z	0.000	0.000	-41.341

Traceless
	x	y	z
x	-1.415	4.601	0.000
y	4.601	-3.561	0.000
z	0.000	0.000	4.976

Polar
3z²-r²	9.953
x²-y²	1.430
xy	4.601
xz	0.000
yz	0.000

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

	x	y	z
x	8.187	-1.094	0.000
y	-1.094	8.879	0.000
z	0.000	0.000	8.815

<r²> (average value of r²) Å²

<r²>	208.467
(<r²>)^1/2	14.438

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)