CCCBDB calculation results Page

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

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-306.776457
Energy at 298.15K	-306.788927
Nuclear repulsion energy	308.641289

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 CID/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	2992	16.42
2	A'	3192	2970	36.72
3	A'	3179	2958	32.24
4	A'	3143	2924	26.78
5	A'	3141	2922	1.70
6	A'	3132	2914	15.69
7	A'	1840	1712	110.61
8	A'	1622	1509	3.91
9	A'	1613	1501	12.51
10	A'	1593	1482	11.25
11	A'	1465	1364	0.21
12	A'	1439	1339	6.28
13	A'	1354	1260	0.54
14	A'	1327	1234	1.23
15	A'	1208	1124	1.56
16	A'	1082	1007	2.04
17	A'	1041	969	2.32
18	A'	930	866	3.35
19	A'	853	794	0.17
20	A'	774	720	2.19
21	A'	687	639	1.55
22	A'	510	475	0.18
23	A'	422	392	0.76
24	A'	323	300	0.18
25	A'	114	106	2.21
26	A"	3213	2989	13.64
27	A"	3185	2964	26.82
28	A"	3141	2923	14.30
29	A"	3135	2917	4.42
30	A"	1609	1497	5.78
31	A"	1584	1474	8.14
32	A"	1466	1364	0.52
33	A"	1457	1356	0.44
34	A"	1422	1323	9.84
35	A"	1378	1282	0.09
36	A"	1308	1217	25.27
37	A"	1205	1121	14.94
38	A"	1141	1062	22.73
39	A"	1108	1031	3.28
40	A"	984	915	2.60
41	A"	917	853	7.37
42	A"	817	761	4.27
43	A"	499	465	11.56
44	A"	430	400	2.02
45	A"	195	181	0.98

Unscaled Zero Point Vibrational Energy (zpe) 34694.9 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 32283.6 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 CID/3-21G*

A	B	C
0.13851	0.08281	0.05849

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

Geometric Data calculated at CID/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	-1.065	0.000
C2	-0.183	-0.527	1.276
C3	-0.183	-0.527	-1.276
C4	-0.183	1.025	1.268
C5	-0.183	1.025	-1.268
C6	-0.879	1.567	0.000
O7	1.389	-1.856	0.000
H8	0.368	-0.921	2.128
H9	-1.217	-0.882	1.326
H10	0.368	-0.921	-2.128
H11	-1.217	-0.882	-1.326
H12	0.849	1.381	1.291
H13	-0.682	1.394	2.165
H14	0.849	1.381	-1.291
H15	-0.682	1.394	-2.165
H16	-0.857	2.658	0.000
H17	-1.926	1.254	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5231	1.5231	2.5258	2.5258	2.9486	1.2271	2.1348	2.1386	2.1348	2.1386	2.7948	3.4673	2.7948	3.4673	3.9463	3.3208
C2	1.5231		2.5518	1.5517	2.9801	2.5483	2.4222	1.0889	1.0938	3.4709	2.8223	2.1695	2.1750	3.3610	3.9727	3.4964	2.7992
C3	1.5231	2.5518		2.9801	1.5517	2.5483	2.4222	3.4709	2.8223	1.0889	1.0938	3.3610	3.9727	2.1695	2.1750	3.4964	2.7992
C4	2.5258	1.5517	2.9801		2.5367	1.5446	3.5185	2.1975	2.1693	3.9530	3.3815	1.0926	1.0909	2.7828	3.4895	2.1748	2.1678
C5	2.5258	2.9801	1.5517	2.5367		1.5446	3.5185	3.9530	3.3815	2.1975	2.1693	2.7828	3.4895	1.0926	1.0909	2.1748	2.1678
C6	2.9486	2.5483	2.5483	1.5446	1.5446		4.1057	3.5030	2.8048	3.5030	2.8048	2.1650	2.1812	2.1650	2.1812	1.0915	1.0934
O7	1.2271	2.4222	2.4222	3.5185	3.5185	4.1057		2.5391	3.0822	2.5391	3.0822	3.5265	4.4207	3.5265	4.4207	5.0418	4.5455
H8	2.1348	1.0889	3.4709	2.1975	3.9530	3.5030	2.5391		1.7765	4.2565	3.8009	2.4963	2.5423	4.1500	4.9898	4.3403	3.8107
H9	2.1386	1.0938	2.8223	2.1693	3.3815	2.8048	3.0822	1.7765		3.8009	2.6526	3.0643	2.4839	4.0298	4.2021	3.7969	2.6118
H10	2.1348	3.4709	1.0889	3.9530	2.1975	3.5030	2.5391	4.2565	3.8009		1.7765	4.1500	4.9898	2.4963	2.5423	4.3403	3.8107
H11	2.1386	2.8223	1.0938	3.3815	2.1693	2.8048	3.0822	3.8009	2.6526	1.7765		4.0298	4.2021	3.0643	2.4839	3.7969	2.6118
H12	2.7948	2.1695	3.3610	1.0926	2.7828	2.1650	3.5265	2.4963	3.0643	4.1500	4.0298		1.7634	2.5822	3.7806	2.4918	3.0639
H13	3.4673	2.1750	3.9727	1.0909	3.4895	2.1812	4.4207	2.5423	2.4839	4.9898	4.2021	1.7634		3.7806	4.3310	2.5133	2.5015
H14	2.7948	3.3610	2.1695	2.7828	1.0926	2.1650	3.5265	4.1500	4.0298	2.4963	3.0643	2.5822	3.7806		1.7634	2.4918	3.0639
H15	3.4673	3.9727	2.1750	3.4895	1.0909	2.1812	4.4207	4.9898	4.2021	2.5423	2.4839	3.7806	4.3310	1.7634		2.5133	2.5015
H16	3.9463	3.4964	3.4964	2.1748	2.1748	1.0915	5.0418	4.3403	3.7969	4.3403	3.7969	2.4918	2.5133	2.4918	2.5133		1.7650
H17	3.3208	2.7992	2.7992	2.1678	2.1678	1.0934	4.5455	3.8107	2.6118	3.8107	2.6118	3.0639	2.5015	3.0639	2.5015	1.7650

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.452	C1	C2	H8	108.483
C1	C2	H9	108.499	C1	C3	C5	110.452
C1	C3	H10	108.483	C1	C3	H11	108.499
C2	C1	C3	113.792	C2	C1	O7	123.104
C2	C4	C6	110.775	C2	C4	H12	109.027
C2	C4	H13	109.550	C3	C1	O7	123.104
C3	C5	C6	110.775	C3	C5	H14	109.027
C3	C5	H15	109.550	C4	C2	H8	111.446
C4	C2	H9	108.939	C4	C6	C5	110.403
C4	C6	H16	109.986	C4	C6	H17	109.326
C5	C3	H10	111.446	C5	C3	H11	108.939
C5	C6	H16	109.986	C5	C6	H17	109.326
C6	C4	H12	109.159	C6	C4	H13	110.532
C6	C5	H14	109.159	C6	C5	H15	110.532
H8	C2	H9	108.962	H10	C3	H11	108.962
H12	C4	H13	107.731	H14	C5	H15	107.731
H16	C6	H17	107.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: CID/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: CID/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)