CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-306.191621
Energy at 298.15K	-306.204263
Nuclear repulsion energy	310.292669

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	2965	15.19
2	A'	3258	2940	46.95
3	A'	3244	2928	44.07
4	A'	3209	2897	30.74
5	A'	3206	2894	0.31
6	A'	3197	2886	18.13
7	A'	1938	1749	167.20
8	A'	1666	1504	3.42
9	A'	1656	1495	14.78
10	A'	1637	1477	12.50
11	A'	1516	1368	0.06
12	A'	1487	1342	7.22
13	A'	1401	1265	0.49
14	A'	1375	1241	2.53
15	A'	1251	1129	2.08
16	A'	1120	1011	2.22
17	A'	1066	962	2.39
18	A'	962	868	3.23
19	A'	871	786	0.29
20	A'	800	722	2.21
21	A'	710	641	2.50
22	A'	530	478	0.32
23	A'	435	393	1.16
24	A'	332	300	0.28
25	A'	115	104	3.14
26	A"	3283	2963	17.40
27	A"	3251	2934	31.81
28	A"	3208	2896	17.58
29	A"	3199	2887	3.35
30	A"	1652	1491	6.82
31	A"	1626	1468	9.20
32	A"	1517	1369	0.57
33	A"	1504	1357	0.43
34	A"	1472	1329	8.80
35	A"	1427	1288	0.86
36	A"	1353	1222	26.85
37	A"	1247	1126	16.65
38	A"	1177	1062	24.64
39	A"	1128	1018	1.99
40	A"	1017	918	3.06
41	A"	935	844	8.58
42	A"	847	765	3.64
43	A"	517	467	14.50
44	A"	445	402	2.32
45	A"	200	180	1.16

Unscaled Zero Point Vibrational Energy (zpe) 35635.0 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 32164.2 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 HF/3-21G*

A	B	C
0.13977	0.08377	0.05908

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	-1.061	0.000
C2	-0.180	-0.527	1.270
C3	-0.180	-0.527	-1.270
C4	-0.180	1.021	1.264
C5	-0.180	1.021	-1.264
C6	-0.874	1.561	0.000
O7	1.374	-1.845	0.000
H8	0.364	-0.917	2.119
H9	-1.207	-0.878	1.320
H10	0.364	-0.917	-2.119
H11	-1.207	-0.878	-1.320
H12	0.844	1.378	1.291
H13	-0.678	1.385	2.155
H14	0.844	1.378	-1.291
H15	-0.678	1.385	-2.155
H16	-0.852	2.645	0.000
H17	-1.916	1.253	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5148	1.5148	2.5152	2.5152	2.9371	1.2121	2.1256	2.1261	2.1256	2.1261	2.7875	3.4490	2.7875	3.4490	3.9279	3.3092
C2	1.5148		2.5398	1.5471	2.9689	2.5401	2.4012	1.0813	1.0869	3.4544	2.8079	2.1625	2.1642	3.3521	3.9535	3.4819	2.7917
C3	1.5148	2.5398		2.9689	1.5471	2.5401	2.4012	3.4544	2.8079	1.0813	1.0869	3.3521	3.9535	2.1625	2.1642	3.4819	2.7917
C4	2.5152	1.5471	2.9689		2.5282	1.5401	3.4962	2.1868	2.1594	3.9366	3.3668	1.0853	1.0837	2.7763	3.4743	2.1654	2.1600
C5	2.5152	2.9689	1.5471	2.5282		1.5401	3.4962	3.9366	3.3668	2.1868	2.1594	2.7763	3.4743	1.0853	1.0837	2.1654	2.1600
C6	2.9371	2.5401	2.5401	1.5401	1.5401		4.0810	3.4878	2.7930	3.4878	2.7930	2.1577	2.1711	2.1577	2.1711	1.0844	1.0863
O7	1.2121	2.4012	2.4012	3.4962	3.4962	4.0810		2.5242	3.0560	2.5242	3.0560	3.5119	4.3914	3.5119	4.3914	5.0116	4.5190
H8	2.1256	1.0813	3.4544	2.1868	3.9366	3.4878	2.5242		1.7630	4.2380	3.7806	2.4868	2.5270	4.1389	4.9650	4.3197	3.7944
H9	2.1261	1.0869	2.8079	2.1594	3.3668	2.7930	3.0560	1.7630		3.7806	2.6391	3.0495	2.4693	4.0144	4.1799	3.7788	2.6048
H10	2.1256	3.4544	1.0813	3.9366	2.1868	3.4878	2.5242	4.2380	3.7806		1.7630	4.1389	4.9650	2.4868	2.5270	4.3197	3.7944
H11	2.1261	2.8079	1.0869	3.3668	2.1594	2.7930	3.0560	3.7806	2.6391	1.7630		4.0144	4.1799	3.0495	2.4693	3.7788	2.6048
H12	2.7875	2.1625	3.3521	1.0853	2.7763	2.1577	3.5119	2.4868	3.0495	4.1389	4.0144		1.7504	2.5829	3.7678	2.4805	3.0502
H13	3.4490	2.1642	3.9535	1.0837	3.4743	2.1711	4.3914	2.5270	2.4693	4.9650	4.1799	1.7504		3.7678	4.3100	2.5027	2.4887
H14	2.7875	3.3521	2.1625	2.7763	1.0853	2.1577	3.5119	4.1389	4.0144	2.4868	3.0495	2.5829	3.7678		1.7504	2.4805	3.0502
H15	3.4490	3.9535	2.1642	3.4743	1.0837	2.1711	4.3914	4.9650	4.1799	2.5270	2.4693	3.7678	4.3100	1.7504		2.5027	2.4887
H16	3.9279	3.4819	3.4819	2.1654	2.1654	1.0844	5.0116	4.3197	3.7788	4.3197	3.7788	2.4805	2.5027	2.4805	2.5027		1.7519
H17	3.3092	2.7917	2.7917	2.1600	2.1600	1.0863	4.5190	3.7944	2.6048	3.7944	2.6048	3.0502	2.4887	3.0502	2.4887	1.7519

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.461	C1	C2	H8	108.775
C1	C2	H9	108.488	C1	C3	C5	110.461
C1	C3	H10	108.775	C1	C3	H11	108.488
C2	C1	C3	113.929	C2	C1	O7	123.035
C2	C4	C6	110.728	C2	C4	H12	109.209
C2	C4	H13	109.440	C3	C1	O7	123.035
C3	C5	C6	110.728	C3	C5	H14	109.209
C3	C5	H15	109.440	C4	C2	H8	111.375
C4	C2	H9	108.879	C4	C6	C5	110.325
C4	C6	H16	109.977	C4	C6	H17	109.444
C5	C3	H10	111.375	C5	C3	H11	108.879
C5	C6	H16	109.977	C5	C6	H17	109.444
C6	C4	H12	109.314	C6	C4	H13	110.470
C6	C5	H14	109.314	C6	C5	H15	110.470
H8	C2	H9	108.803	H10	C3	H11	108.803
H12	C4	H13	107.615	H14	C5	H15	107.615
H16	C6	H17	107.627

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.563
2	C	-0.517
3	C	-0.517
4	C	-0.416
5	C	-0.416
6	C	-0.416
7	O	-0.558
8	H	0.252
9	H	0.229
10	H	0.252
11	H	0.229
12	H	0.219
13	H	0.224
14	H	0.219
15	H	0.224
16	H	0.220
17	H	0.206

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

	x	y	z	Total
	-2.396	2.380	0.000	3.377
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.065	5.359	0.000
y	5.359	-48.840	0.000
z	0.000	0.000	-42.171

Traceless
	x	y	z
x	-1.559	5.359	0.000
y	5.359	-4.222	0.000
z	0.000	0.000	5.781

Polar
3z²-r²	11.563
x²-y²	1.775
xy	5.359
xz	0.000
yz	0.000

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

	x	y	z
x	7.949	-1.041	0.000
y	-1.041	8.554	0.000
z	0.000	0.000	8.336

<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: HF/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: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)