CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-308.129787
Energy at 298.15K	-308.142045
Nuclear repulsion energy	309.338823

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3000	11.86
2	A'	3132	2974	33.93
3	A'	3118	2961	29.74
4	A'	3077	2922	25.24
5	A'	3071	2917	2.40
6	A'	3063	2909	15.81
7	A'	1782	1692	124.99
8	A'	1553	1475	6.55
9	A'	1543	1465	16.09
10	A'	1522	1446	15.03
11	A'	1407	1336	0.05
12	A'	1378	1308	8.79
13	A'	1303	1237	2.88
14	A'	1283	1219	1.44
15	A'	1158	1100	1.90
16	A'	1053	999	2.99
17	A'	1024	972	2.54
18	A'	897	852	5.85
19	A'	852	809	0.34
20	A'	762	723	3.01
21	A'	675	641	1.85
22	A'	488	463	0.26
23	A'	409	389	0.84
24	A'	309	294	0.16
25	A'	102	97	1.50
26	A"	3157	2998	14.83
27	A"	3125	2968	22.50
28	A"	3076	2921	18.09
29	A"	3065	2910	2.17
30	A"	1541	1464	8.77
31	A"	1512	1435	11.53
32	A"	1408	1337	0.39
33	A"	1401	1330	0.56
34	A"	1360	1291	14.72
35	A"	1336	1269	0.96
36	A"	1266	1202	25.53
37	A"	1159	1101	16.93
38	A"	1109	1053	9.99
39	A"	1093	1038	16.86
40	A"	945	898	4.16
41	A"	911	865	6.34
42	A"	786	746	5.83
43	A"	481	457	9.44
44	A"	414	393	1.99
45	A"	180	170	1.01

Unscaled Zero Point Vibrational Energy (zpe) 33722.5 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 32022.9 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 mPW1PW91/3-21G*

A	B	C
0.13959	0.08312	0.05895

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.456	-1.059	0.000
C2	-0.186	-0.525	1.267
C3	-0.186	-0.525	-1.267
C4	-0.186	1.021	1.260
C5	-0.186	1.021	-1.260
C6	-0.884	1.554	0.000
O7	1.406	-1.842	0.000
H8	0.356	-0.922	2.129
H9	-1.227	-0.876	1.304
H10	0.356	-0.922	-2.129
H11	-1.227	-0.876	-1.304
H12	0.851	1.380	1.280
H13	-0.684	1.391	2.163
H14	0.851	1.380	-1.280
H15	-0.684	1.391	-2.163
H16	-0.875	2.650	0.000
H17	-1.933	1.229	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5178	1.5178	2.5149	2.5149	2.9367	1.2312	2.1360	2.1370	2.1360	2.1370	2.7822	3.4611	2.7822	3.4611	3.9406	3.3085
C2	1.5178		2.5347	1.5456	2.9625	2.5329	2.4241	1.0928	1.0990	3.4624	2.7964	2.1685	2.1725	3.3452	3.9603	3.4872	2.7815
C3	1.5178	2.5347		2.9625	1.5456	2.5329	2.4241	3.4624	2.7964	1.0928	1.0990	3.3452	3.9603	2.1685	2.1725	3.4872	2.7815
C4	2.5149	1.5456	2.9625		2.5202	1.5362	3.5098	2.1964	2.1640	3.9441	3.3551	1.0972	1.0954	2.7667	3.4787	2.1719	2.1645
C5	2.5149	2.9625	1.5456	2.5202		1.5362	3.5098	3.9441	3.3551	2.1964	2.1640	2.7667	3.4787	1.0972	1.0954	2.1719	2.1645
C6	2.9367	2.5329	2.5329	1.5362	1.5362		4.0964	3.4933	2.7793	3.4933	2.7793	2.1628	2.1782	2.1628	2.1782	1.0960	1.0984
O7	1.2312	2.4241	2.4241	3.5098	3.5098	4.0964		2.5463	3.0928	2.5463	3.0928	3.5112	4.4158	3.5112	4.4158	5.0382	4.5372
H8	2.1360	1.0928	3.4624	2.1964	3.9441	3.4933	2.5463		1.7850	4.2585	3.7808	2.5033	2.5363	4.1433	4.9853	4.3370	3.7951
H9	2.1370	1.0990	2.7964	2.1640	3.3551	2.7793	3.0928	1.7850		3.7808	2.6086	3.0667	2.4841	4.0102	4.1779	3.7761	2.5755
H10	2.1360	3.4624	1.0928	3.9441	2.1964	3.4933	2.5463	4.2585	3.7808		1.7850	4.1433	4.9853	2.5033	2.5363	4.3370	3.7951
H11	2.1370	2.7964	1.0990	3.3551	2.1640	2.7793	3.0928	3.7808	2.6086	1.7850		4.0102	4.1779	3.0667	2.4841	3.7761	2.5755
H12	2.7822	2.1685	3.3452	1.0972	2.7667	2.1628	3.5112	2.5033	3.0667	4.1433	4.0102		1.7705	2.5597	3.7692	2.4957	3.0678
H13	3.4611	2.1725	3.9603	1.0954	3.4787	2.1782	4.4158	2.5363	2.4841	4.9853	4.1779	1.7705		3.7692	4.3257	2.5100	2.5030
H14	2.7822	3.3452	2.1685	2.7667	1.0972	2.1628	3.5112	4.1433	4.0102	2.5033	3.0667	2.5597	3.7692		1.7705	2.4957	3.0678
H15	3.4611	3.9603	2.1725	3.4787	1.0954	2.1782	4.4158	4.9853	4.1779	2.5363	2.4841	3.7692	4.3257	1.7705		2.5100	2.5030
H16	3.9406	3.4872	3.4872	2.1719	2.1719	1.0960	5.0382	4.3370	3.7761	4.3370	3.7761	2.4957	2.5100	2.4957	2.5100		1.7719
H17	3.3085	2.7815	2.7815	2.1645	2.1645	1.0984	4.5372	3.7951	2.5755	3.7951	2.5755	3.0678	2.5030	3.0678	2.5030	1.7719

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.360	C1	C2	H8	108.717
C1	C2	H9	108.438	C1	C3	C5	110.360
C1	C3	H10	108.717	C1	C3	H11	108.438
C2	C1	C3	113.226	C2	C1	O7	123.387
C2	C4	C6	110.554	C2	C4	H12	109.100
C2	C4	H13	109.513	C3	C1	O7	123.387
C3	C5	C6	110.554	C3	C5	H14	109.100
C3	C5	H15	109.513	C4	C2	H8	111.559
C4	C2	H9	108.650	C4	C6	C5	110.226
C4	C6	H16	110.081	C4	C6	H17	109.356
C5	C3	H10	111.559	C5	C3	H11	108.650
C5	C6	H16	110.081	C5	C6	H17	109.356
C6	C4	H12	109.299	C6	C4	H13	110.611
C6	C5	H14	109.299	C6	C5	H15	110.611
H8	C2	H9	109.058	H10	C3	H11	109.058
H12	C4	H13	107.703	H14	C5	H15	107.703
H16	C6	H17	107.694

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.460
2	C	-0.516
3	C	-0.516
4	C	-0.430
5	C	-0.430
6	C	-0.430
7	O	-0.457
8	H	0.248
9	H	0.235
10	H	0.248
11	H	0.235
12	H	0.227
13	H	0.229
14	H	0.227
15	H	0.229
16	H	0.225
17	H	0.214

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

	x	y	z	Total
	-2.160	2.129	0.000	3.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.138	-1.085	0.000
y	-1.085	8.810	0.000
z	0.000	0.000	8.732

<r²> (average value of r²) Å²

<r²>	207.692
(<r²>)^1/2	14.412

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)