CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-308.354829
Energy at 298.15K	-308.367298
Nuclear repulsion energy	307.802023

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	2996	17.08
2	A'	3167	2970	50.81
3	A'	3157	2961	50.44
4	A'	3112	2918	40.48
5	A'	3106	2913	11.39
6	A'	3101	2908	18.46
7	A'	1804	1692	147.80
8	A'	1609	1509	3.59
9	A'	1601	1501	9.28
10	A'	1580	1482	10.75
11	A'	1470	1379	1.83
12	A'	1437	1348	3.28
13	A'	1348	1264	0.18
14	A'	1326	1244	1.65
15	A'	1217	1142	1.01
16	A'	1092	1024	2.25
17	A'	1054	989	1.10
18	A'	931	873	3.16
19	A'	875	821	0.21
20	A'	788	739	1.24
21	A'	683	640	2.92
22	A'	504	473	0.40
23	A'	419	393	1.39
24	A'	316	297	0.31
25	A'	101	95	4.12
26	A"	3192	2994	18.85
27	A"	3161	2964	40.25
28	A"	3110	2917	16.79
29	A"	3099	2906	3.94
30	A"	1597	1498	5.49
31	A"	1574	1476	8.48
32	A"	1466	1375	1.82
33	A"	1459	1368	3.03
34	A"	1426	1337	7.67
35	A"	1368	1283	3.66
36	A"	1333	1250	29.84
37	A"	1204	1129	17.44
38	A"	1146	1075	1.92
39	A"	1142	1071	4.05
40	A"	983	922	4.37
41	A"	939	881	6.03
42	A"	822	771	2.22
43	A"	510	478	13.27
44	A"	438	411	2.88
45	A"	191	179	1.11

Unscaled Zero Point Vibrational Energy (zpe) 34576.7 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 32426.0 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 CISD/6-31G

A	B	C
0.13905	0.08209	0.05747

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

Geometric Data calculated at CISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.406	1.077	0.000
C2	0.159	0.505	1.288
C3	0.159	0.505	-1.288
C4	0.159	-1.044	1.271
C5	0.159	-1.044	-1.271
C6	0.835	-1.596	0.000
O7	-1.271	1.963	0.000
H8	-0.422	0.899	2.124
H9	1.190	0.864	1.397
H10	-0.422	0.899	-2.124
H11	1.190	0.864	-1.397
H12	-0.877	-1.402	1.313
H13	0.659	-1.419	2.168
H14	-0.877	-1.402	-1.313
H15	0.659	-1.419	-2.168
H16	0.794	-2.689	0.000
H17	1.896	-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		1.5188	1.5188	2.5365	2.5365	2.9474	1.2381	2.1311	2.1322	2.1311	2.1322	2.8443	3.4738	2.8443	3.4738	3.9532	3.3214
C2	1.5188		2.5768	1.5486	2.9917	2.5556	2.4147	1.0912	1.0979	3.4835	2.8995	2.1695	2.1738	3.3871	3.9874	3.5023	2.8279
C3	1.5188	2.5768		2.9917	1.5486	2.5556	2.4147	3.4835	2.8995	1.0912	1.0979	3.3871	3.9874	2.1695	2.1738	3.5023	2.8279
C4	2.5365	1.5486	2.9917		2.5426	1.5423	3.5638	2.1999	2.1726	3.9545	3.4389	1.0962	1.0936	2.8068	3.4959	2.1744	2.1702
C5	2.5365	2.9917	1.5486	2.5426		1.5423	3.5638	3.9545	3.4389	2.1999	2.1726	2.8068	3.4959	1.0962	1.0936	2.1744	2.1702
C6	2.9474	2.5556	2.5556	1.5423	1.5423		4.1355	3.5097	2.8516	3.5097	2.8516	2.1660	2.1825	2.1660	2.1825	1.0941	1.0972
O7	1.2381	2.4147	2.4147	3.5638	3.5638	4.1355		2.5221	3.0363	2.5221	3.0363	3.6329	4.4570	3.6329	4.4570	5.0900	4.5595
H8	2.1311	1.0912	3.4835	2.1999	3.9545	3.5097	2.5221		1.7690	4.2471	3.8729	2.4815	2.5587	4.1605	4.9964	4.3438	3.8466
H9	2.1322	1.0979	2.8995	2.1726	3.4389	2.8516	3.0363	1.7690		3.8729	2.7948	3.0681	2.4675	4.0929	4.2671	3.8389	2.6847
H10	2.1311	3.4835	1.0912	3.9545	2.1999	3.5097	2.5221	4.2471	3.8729		1.7690	4.1605	4.9964	2.4815	2.5587	4.3438	3.8466
H11	2.1322	2.8995	1.0979	3.4389	2.1726	2.8516	3.0363	3.8729	2.7948	1.7690		4.0929	4.2671	3.0681	2.4675	3.8389	2.6847
H12	2.8443	2.1695	3.3871	1.0962	2.8068	2.1660	3.6329	2.4815	3.0681	4.1605	4.0929		1.7583	2.6257	3.8049	2.4846	3.0692
H13	3.4738	2.1738	3.9874	1.0936	3.4959	2.1825	4.4570	2.5587	2.4675	4.9964	4.2671	1.7583		3.8049	4.3364	2.5166	2.4982
H14	2.8443	3.3871	2.1695	2.8068	1.0962	2.1660	3.6329	4.1605	4.0929	2.4815	3.0681	2.6257	3.8049		1.7583	2.4846	3.0692
H15	3.4738	3.9874	2.1738	3.4959	1.0936	2.1825	4.4570	4.9964	4.2671	2.5587	2.4675	3.8049	4.3364	1.7583		2.5166	2.4982
H16	3.9532	3.5023	3.5023	2.1744	2.1744	1.0941	5.0900	4.3438	3.8389	4.3438	3.8389	2.4846	2.5166	2.4846	2.5166		1.7603
H17	3.3214	2.8279	2.8279	2.1702	2.1702	1.0972	4.5595	3.8466	2.6847	3.8466	2.6847	3.0692	2.4982	3.0692	2.4982	1.7603

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.568	C1	C2	H8	108.358
C1	C2	H9	108.066	C1	C3	C5	111.568
C1	C3	H10	108.358	C1	C3	H11	108.066
C2	C1	C3	116.061	C2	C1	O7	121.969
C2	C4	C6	111.541	C2	C4	H12	109.025
C2	C4	H13	109.514	C3	C1	O7	121.969
C3	C5	C6	111.541	C3	C5	H14	109.025
C3	C5	H15	109.514	C4	C2	H8	111.720
C4	C2	H9	109.174	C4	C6	C5	111.028
C4	C6	H16	109.960	C4	C6	H17	109.451
C5	C3	H10	111.720	C5	C3	H11	109.174
C5	C6	H16	109.960	C5	C6	H17	109.451
C6	C4	H12	109.182	C6	C4	H13	110.630
C6	C5	H14	109.182	C6	C5	H15	110.630
H8	C2	H9	107.818	H10	C3	H11	107.818
H12	C4	H13	106.821	H14	C5	H15	106.821
H16	C6	H17	106.896

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: CISD/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: CISD/6-31G

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)