CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'

Energy calculated at SVWN/6-31G*

	hartrees
Energy at 0K	-308.205618
Energy at 298.15K	-308.217584
HF Energy	-308.205618
Nuclear repulsion energy	310.991962

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 SVWN/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3005	8.07
2	A'	3033	2975	25.52
3	A'	3030	2972	28.98
4	A'	2977	2920	39.75
5	A'	2958	2902	7.69
6	A'	2955	2899	12.31
7	A'	1810	1775	173.32
8	A'	1455	1427	3.22
9	A'	1439	1412	15.94
10	A'	1417	1390	13.98
11	A'	1338	1313	3.03
12	A'	1305	1280	6.28
13	A'	1243	1219	0.02
14	A'	1211	1188	0.68
15	A'	1101	1080	0.41
16	A'	1027	1008	2.58
17	A'	988	970	0.75
18	A'	865	849	1.02
19	A'	845	829	5.58
20	A'	760	746	2.97
21	A'	647	634	2.01
22	A'	456	447	0.29
23	A'	397	389	1.17
24	A'	301	296	0.18
25	A'	84	83	1.91
26	A"	3063	3005	11.24
27	A"	3030	2973	25.24
28	A"	2974	2917	14.18
29	A"	2953	2897	0.55
30	A"	1442	1414	11.50
31	A"	1408	1381	12.98
32	A"	1351	1326	8.42
33	A"	1329	1304	16.73
34	A"	1306	1281	16.94
35	A"	1252	1229	0.64
36	A"	1210	1187	18.91
37	A"	1137	1116	12.69
38	A"	1072	1052	6.81
39	A"	1029	1010	2.95
40	A"	923	905	8.37
41	A"	879	862	1.07
42	A"	736	722	4.08
43	A"	479	469	8.75
44	A"	397	390	2.80
45	A"	168	165	1.04
1	A'	3063	3005	8.07
2	A'	3033	2975	25.68
3	A'	3030	2972	28.68
4	A'	2977	2920	39.95
5	A'	2958	2902	8.23
6	A'	2956	2899	11.73
7	A'	1809	1775	173.32
8	A'	1455	1427	3.23
9	A'	1439	1412	15.97
10	A'	1417	1390	13.97
11	A'	1338	1313	3.04
12	A'	1305	1280	6.25
13	A'	1243	1219	0.02
14	A'	1211	1188	0.68
15	A'	1101	1080	0.41
16	A'	1028	1008	2.58
17	A'	988	970	0.75
18	A'	865	849	1.02
19	A'	845	829	5.57
20	A'	760	746	2.97
21	A'	647	634	2.00
22	A'	456	447	0.29
23	A'	397	389	1.17
24	A'	301	296	0.18
25	A'	84	83	1.91
26	A"	3062	3004	11.26
27	A"	3030	2973	25.27
28	A"	2974	2917	14.15
29	A"	2952	2896	0.54
30	A"	1442	1414	11.49
31	A"	1408	1381	12.97
32	A"	1351	1325	8.47
33	A"	1329	1304	16.74
34	A"	1306	1281	16.88
35	A"	1252	1229	0.64
36	A"	1210	1187	18.93
37	A"	1137	1116	12.67
38	A"	1072	1051	6.80
39	A"	1029	1010	2.95
40	A"	923	905	8.36
41	A"	879	862	1.07
42	A"	736	722	4.07
43	A"	478	469	8.75
44	A"	397	390	2.80
45	A"	168	165	1.04

Unscaled Zero Point Vibrational Energy (zpe) 64840.6 cm^-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 63608.6 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 SVWN/6-31G*

A	B	C
0.14304	0.08380	0.05891

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

Geometric Data calculated at SVWN/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.408	1.070	0.000
C2	0.152	0.488	1.270
C3	0.152	0.488	-1.270
C4	0.152	-1.035	1.247
C5	0.152	-1.035	-1.247
C6	0.832	-1.564	0.000
O7	-1.249	1.950	0.000
H8	-0.412	0.905	2.121
H9	1.202	0.840	1.359
H10	-0.412	0.905	-2.121
H11	1.202	0.840	-1.359
H12	-0.895	-1.398	1.269
H13	0.636	-1.426	2.160
H14	-0.895	-1.398	-1.269
H15	0.636	-1.426	-2.160
H16	0.833	-2.669	0.000
H17	1.897	-1.248	0.000
C1	-0.408	1.070	0.000
C2	0.152	0.488	1.270
C3	0.152	0.488	-1.270
C4	0.152	-1.036	1.247
C5	0.152	-1.036	-1.247
C6	0.832	-1.564	0.000
O7	-1.249	1.951	0.000
H8	-0.412	0.905	2.121
H9	1.202	0.841	1.359
H10	-0.412	0.905	-2.121
H11	1.202	0.841	-1.359
H12	-0.895	-1.398	1.269
H13	0.636	-1.426	2.160
H14	-0.895	-1.398	-1.269
H15	0.636	-1.426	-2.160
H16	0.833	-2.669	0.000
H17	1.897	-1.248	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	C18	C19	C20	C21	C22	C23	O24	H25	H26	H27	H28	H29	H30	H31	H32	H33	H34
C1		1.5051	1.5051	2.5104	2.5104	2.9115	1.2175	2.1272	2.1193	2.1272	2.1193	2.8179	3.4623	2.8179	3.4623	3.9398	3.2689	0.0002	1.5050	1.5050	2.5104	2.5104	2.9116	1.2177	2.1273	2.1189	2.1273	2.1189	2.8178	3.4623	2.8178	3.4623	3.9399	3.2689
C2	1.5051		2.5397	1.5239	2.9417	2.5071	2.3906	1.1027	1.1107	3.4623	2.8526	2.1575	2.1659	3.3316	3.9575	3.4704	2.7695	1.5051	0.0002	2.5396	1.5239	2.9418	2.5072	2.3907	1.1026	1.1107	3.4624	2.8520	2.1575	2.1659	3.3315	3.9576	3.4704	2.7694
C3	1.5051	2.5397		2.9417	1.5239	2.5071	2.3906	3.4623	2.8526	1.1027	1.1107	3.3316	3.9575	2.1575	2.1659	3.4704	2.7695	1.5051	2.5396	0.0002	2.9418	1.5239	2.5072	2.3907	3.4624	2.8520	1.1026	1.1107	3.3315	3.9576	2.1575	2.1659	3.4704	2.7694
C4	2.5104	1.5239	2.9417		2.4931	1.5151	3.5261	2.2014	2.1525	3.9269	3.3779	1.1082	1.1050	2.7486	3.4627	2.1646	2.1544	2.5105	1.5238	2.9416	0.0000	2.4931	1.5151	3.5263	2.2014	2.1526	3.9270	3.3775	1.1083	1.1050	2.7485	3.4628	2.1647	2.1544
C5	2.5104	2.9417	1.5239	2.4931		1.5151	3.5261	3.9269	3.3779	2.2014	2.1525	2.7486	3.4627	1.1082	1.1050	2.1646	2.1544	2.5105	2.9416	1.5238	2.4931	0.0000	1.5151	3.5263	3.9270	3.3775	2.2014	2.1526	2.7485	3.4628	1.1083	1.1050	2.1647	2.1544
C6	2.9115	2.5071	2.5071	1.5151	1.5151		4.0844	3.4841	2.7864	3.4841	2.7864	2.1494	2.1732	2.1494	2.1732	1.1052	1.1100	2.9116	2.5070	2.5070	1.5151	1.5151	0.0001	4.0846	3.4840	2.7862	3.4840	2.7862	2.1495	2.1732	2.1495	2.1732	1.1052	1.1099
O7	1.2175	2.3906	2.3906	3.5261	3.5261	4.0844		2.5084	3.0145	2.5084	3.0145	3.5985	4.4295	3.5985	4.4295	5.0670	4.4863	1.2175	2.3906	2.3906	3.5262	3.5262	4.0845	0.0002	2.5086	3.0142	2.5086	3.0142	3.5984	4.4296	3.5984	4.4296	5.0671	4.4863
H8	2.1272	1.1027	3.4623	2.2014	3.9269	3.4841	2.5084		1.7859	4.2414	3.8365	2.5022	2.5558	4.1260	4.9854	4.3379	3.8029	2.1272	1.1028	3.4622	2.2015	3.9269	3.4842	2.5084	0.0004	1.7861	4.2415	3.8359	2.5022	2.5559	4.1259	4.9855	4.3380	3.8028
H9	2.1193	1.1107	2.8526	2.1525	3.3779	2.7864	3.0145	1.7859		3.8365	2.7183	3.0684	2.4695	4.0390	4.2239	3.7813	2.5869	2.1193	1.1108	2.8525	2.1526	3.3779	2.7865	3.0146	1.7856	0.0006	3.8365	2.7177	3.0685	2.4697	4.0389	4.2240	3.7814	2.5869
H10	2.1272	3.4623	1.1027	3.9269	2.2014	3.4841	2.5084	4.2414	3.8365		1.7859	4.1260	4.9854	2.5022	2.5558	4.3379	3.8029	2.1272	3.4622	1.1028	3.9269	2.2015	3.4842	2.5084	4.2415	3.8359	0.0004	1.7861	4.1259	4.9855	2.5022	2.5559	4.3380	3.8028
H11	2.1193	2.8526	1.1107	3.3779	2.1525	2.7864	3.0145	3.8365	2.7183	1.7859		4.0390	4.2239	3.0684	2.4695	3.7813	2.5869	2.1193	2.8525	1.1108	3.3779	2.1526	2.7865	3.0146	3.8365	2.7177	1.7856	0.0006	4.0389	4.2240	3.0685	2.4697	3.7814	2.5869
H12	2.8179	2.1575	3.3316	1.1082	2.7486	2.1494	3.5985	2.5022	3.0684	4.1260	4.0390		1.7715	2.5376	3.7550	2.4920	3.0698	2.8181	2.1574	3.3314	1.1082	2.7485	2.1495	3.5986	2.5024	3.0685	4.1262	4.0386	0.0001	1.7714	2.5375	3.7550	2.4920	3.0697
H13	3.4623	2.1659	3.9575	1.1050	3.4627	2.1732	4.4295	2.5558	2.4695	4.9854	4.2239	1.7715		3.7550	4.3198	2.4997	2.5071	3.4624	2.1658	3.9574	1.1050	3.4627	2.1732	4.4297	2.5557	2.4698	4.9855	4.2234	1.7716	0.0002	3.7550	4.3199	2.4997	2.5071
H14	2.8179	3.3316	2.1575	2.7486	1.1082	2.1494	3.5985	4.1260	4.0390	2.5022	3.0684	2.5376	3.7550		1.7715	2.4920	3.0698	2.8181	3.3314	2.1574	2.7485	1.1082	2.1495	3.5986	4.1262	4.0386	2.5024	3.0685	2.5375	3.7550	0.0001	1.7714	2.4920	3.0697
H15	3.4623	3.9575	2.1659	3.4627	1.1050	2.1732	4.4295	4.9854	4.2239	2.5558	2.4695	3.7550	4.3198	1.7715		2.4997	2.5071	3.4624	3.9574	2.1658	3.4627	1.1050	2.1732	4.4297	4.9855	4.2234	2.5557	2.4698	3.7550	4.3199	1.7716	0.0002	2.4997	2.5071
H16	3.9398	3.4704	3.4704	2.1646	2.1646	1.1052	5.0670	4.3379	3.7813	4.3379	3.7813	2.4920	2.4997	2.4920	2.4997		1.7746	3.9400	3.4702	3.4702	2.1646	2.1646	1.1050	5.0672	4.3379	3.7812	4.3379	3.7812	2.4920	2.4997	2.4920	2.4997	0.0001	1.7746
H17	3.2689	2.7695	2.7695	2.1544	2.1544	1.1100	4.4863	3.8029	2.5869	3.8029	2.5869	3.0698	2.5071	3.0698	2.5071	1.7746		3.2690	2.7693	2.7693	2.1545	2.1545	1.1100	4.4864	3.8027	2.5867	3.8027	2.5867	3.0698	2.5072	3.0698	2.5072	1.7747	0.0000
C18	0.0002	1.5051	1.5051	2.5105	2.5105	2.9116	1.2175	2.1272	2.1193	2.1272	2.1193	2.8181	3.4624	2.8181	3.4624	3.9400	3.2690		1.5050	1.5050	2.5105	2.5105	2.9117	1.2176	2.1273	2.1189	2.1273	2.1189	2.8180	3.4624	2.8180	3.4624	3.9400	3.2690
C19	1.5050	0.0002	2.5396	1.5238	2.9416	2.5070	2.3906	1.1028	1.1108	3.4622	2.8525	2.1574	2.1658	3.3314	3.9574	3.4702	2.7693	1.5050		2.5395	1.5238	2.9416	2.5071	2.3907	1.1027	1.1107	3.4623	2.8520	2.1574	2.1659	3.3314	3.9574	3.4703	2.7693
C20	1.5050	2.5396	0.0002	2.9416	1.5238	2.5070	2.3906	3.4622	2.8525	1.1028	1.1108	3.3314	3.9574	2.1574	2.1658	3.4702	2.7693	1.5050	2.5395		2.9416	1.5238	2.5071	2.3907	3.4623	2.8520	1.1027	1.1107	3.3314	3.9574	2.1574	2.1659	3.4703	2.7693
C21	2.5104	1.5239	2.9418	0.0000	2.4931	1.5151	3.5262	2.2015	2.1526	3.9269	3.3779	1.1082	1.1050	2.7485	3.4627	2.1646	2.1545	2.5105	1.5238	2.9416		2.4931	1.5151	3.5263	2.2015	2.1526	3.9270	3.3775	1.1083	1.1050	2.7485	3.4628	2.1646	2.1544
C22	2.5104	2.9418	1.5239	2.4931	0.0000	1.5151	3.5262	3.9269	3.3779	2.2015	2.1526	2.7485	3.4627	1.1082	1.1050	2.1646	2.1545	2.5105	2.9416	1.5238	2.4931		1.5151	3.5263	3.9270	3.3775	2.2015	2.1526	2.7485	3.4628	1.1083	1.1050	2.1646	2.1544
C23	2.9116	2.5072	2.5072	1.5151	1.5151	0.0001	4.0845	3.4842	2.7865	3.4842	2.7865	2.1495	2.1732	2.1495	2.1732	1.1050	1.1100	2.9117	2.5071	2.5071	1.5151	1.5151		4.0847	3.4841	2.7863	3.4841	2.7863	2.1495	2.1732	2.1495	2.1732	1.1051	1.1100
O24	1.2177	2.3907	2.3907	3.5263	3.5263	4.0846	0.0002	2.5084	3.0146	2.5084	3.0146	3.5986	4.4297	3.5986	4.4297	5.0672	4.4864	1.2176	2.3907	2.3907	3.5263	3.5263	4.0847		2.5087	3.0143	2.5087	3.0143	3.5985	4.4297	3.5985	4.4297	5.0672	4.4864
H25	2.1273	1.1026	3.4624	2.2014	3.9270	3.4840	2.5086	0.0004	1.7856	4.2415	3.8365	2.5024	2.5557	4.1262	4.9855	4.3379	3.8027	2.1273	1.1027	3.4623	2.2015	3.9270	3.4841	2.5087		1.7858	4.2417	3.8359	2.5024	2.5557	4.1261	4.9855	4.3380	3.8027
H26	2.1189	1.1107	2.8520	2.1526	3.3775	2.7862	3.0142	1.7861	0.0006	3.8359	2.7177	3.0685	2.4698	4.0386	4.2234	3.7812	2.5867	2.1189	1.1107	2.8520	2.1526	3.3775	2.7863	3.0143	1.7858		3.8359	2.7171	3.0685	2.4700	4.0386	4.2235	3.7813	2.5867
H27	2.1273	3.4624	1.1026	3.9270	2.2014	3.4840	2.5086	4.2415	3.8365	0.0004	1.7856	4.1262	4.9855	2.5024	2.5557	4.3379	3.8027	2.1273	3.4623	1.1027	3.9270	2.2015	3.4841	2.5087	4.2417	3.8359		1.7858	4.1261	4.9855	2.5024	2.5557	4.3380	3.8027
H28	2.1189	2.8520	1.1107	3.3775	2.1526	2.7862	3.0142	3.8359	2.7177	1.7861	0.0006	4.0386	4.2234	3.0685	2.4698	3.7812	2.5867	2.1189	2.8520	1.1107	3.3775	2.1526	2.7863	3.0143	3.8359	2.7171	1.7858		4.0386	4.2235	3.0685	2.4700	3.7813	2.5867
H29	2.8178	2.1575	3.3315	1.1083	2.7485	2.1495	3.5984	2.5022	3.0685	4.1259	4.0389	0.0001	1.7716	2.5375	3.7550	2.4920	3.0698	2.8180	2.1574	3.3314	1.1083	2.7485	2.1495	3.5985	2.5024	3.0685	4.1261	4.0386		1.7715	2.5374	3.7549	2.4921	3.0698
H30	3.4623	2.1659	3.9576	1.1050	3.4628	2.1732	4.4296	2.5559	2.4697	4.9855	4.2240	1.7714	0.0002	3.7550	4.3199	2.4997	2.5072	3.4624	2.1659	3.9574	1.1050	3.4628	2.1732	4.4297	2.5557	2.4700	4.9855	4.2235	1.7715		3.7549	4.3199	2.4997	2.5072
H31	2.8178	3.3315	2.1575	2.7485	1.1083	2.1495	3.5984	4.1259	4.0389	2.5022	3.0685	2.5375	3.7550	0.0001	1.7716	2.4920	3.0698	2.8180	3.3314	2.1574	2.7485	1.1083	2.1495	3.5985	4.1261	4.0386	2.5024	3.0685	2.5374	3.7549		1.7715	2.4921	3.0698
H32	3.4623	3.9576	2.1659	3.4628	1.1050	2.1732	4.4296	4.9855	4.2240	2.5559	2.4697	3.7550	4.3199	1.7714	0.0002	2.4997	2.5072	3.4624	3.9574	2.1659	3.4628	1.1050	2.1732	4.4297	4.9855	4.2235	2.5557	2.4700	3.7549	4.3199	1.7715		2.4997	2.5072
H33	3.9399	3.4704	3.4704	2.1647	2.1647	1.1052	5.0671	4.3380	3.7814	4.3380	3.7814	2.4920	2.4997	2.4920	2.4997	0.0001	1.7747	3.9400	3.4703	3.4703	2.1646	2.1646	1.1051	5.0672	4.3380	3.7813	4.3380	3.7813	2.4921	2.4997	2.4921	2.4997		1.7747
H34	3.2689	2.7694	2.7694	2.1544	2.1544	1.1099	4.4863	3.8028	2.5869	3.8028	2.5869	3.0697	2.5071	3.0697	2.5071	1.7746	0.0000	3.2690	2.7693	2.7693	2.1544	2.1544	1.1100	4.4864	3.8027	2.5867	3.8027	2.5867	3.0698	2.5072	3.0698	2.5072	1.7747

picture of cyclohexanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.949	C1	C2	C4	111.966
C1	C2	H8	108.340	C1	C2	H8	108.328
C1	C2	H9	107.274	C1	C2	H9	107.237
C1	C3	C5	111.966	C1	C3	C5	111.949
C1	C3	H10	108.328	C1	C3	H10	108.340
C1	C3	H11	107.237	C1	C3	H11	107.274
C2	C1	C3	115.071	C2	C1	C3	115.057
C2	C1	O7	122.471	C2	C1	O7	122.464
C2	C4	C6	111.175	C2	C4	C6	111.175
C2	C4	H12	109.081	C2	C4	H12	109.086
C2	C4	H13	109.928	C2	C4	H13	109.935
C3	C1	O7	122.471	C3	C1	O7	122.464
C3	C5	C6	111.175	C3	C5	C6	111.175
C3	C5	H14	109.081	C3	C5	H14	109.086
C3	C5	H15	109.928	C3	C5	H15	109.935
C4	C2	H8	112.914	C4	C2	H8	112.909
C4	C2	H9	108.560	C4	C2	H9	108.573
C4	C6	C5	110.716	C4	C6	C5	110.721
C4	C6	H16	110.426	C4	C6	H16	110.429
C4	C6	H17	109.340	C4	C6	H17	109.343
C5	C3	H10	112.909	C5	C3	H10	112.914
C5	C3	H11	108.573	C5	C3	H11	108.560
C5	C6	H16	110.426	C5	C6	H16	110.429
C5	C6	H17	109.340	C5	C6	H17	109.343
C6	C4	H12	109.055	C6	C4	H12	109.054
C6	C4	H13	111.118	C6	C4	H13	111.116
C6	C5	H14	109.055	C6	C5	H14	109.054
C6	C5	H15	111.118	C6	C5	H15	111.116
H8	C2	H9	107.580	H8	C2	H9	107.568
H10	C3	H11	107.568	H10	C3	H11	107.580
H12	C4	H13	106.340	H12	C4	H13	106.337
H14	C5	H15	106.337	H14	C5	H15	106.340
H16	C6	H17	106.479	H16	C6	H17	106.486

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.402
2	C	-0.403
3	C	-0.403
4	C	-0.328
5	C	-0.328
6	C	-0.321
7	O	-0.392
8	H	0.191
9	H	0.183
10	H	0.191
11	H	0.183
12	H	0.174
13	H	0.173
14	H	0.174
15	H	0.173
16	H	0.171
17	H	0.159
1	C	0.402
2	C	-0.403
3	C	-0.403
4	C	-0.328
5	C	-0.328
6	C	-0.321
7	O	-0.392
8	H	0.191
9	H	0.183
10	H	0.191
11	H	0.183
12	H	0.174
13	H	0.173
14	H	0.174
15	H	0.173
16	H	0.171
17	H	0.159

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

	x	y	z	Total
	2.003	-2.323	0.000	3.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.579	4.486	0.000
y	4.486	-47.620	0.000
z	0.000	0.000	-40.998

Traceless
	x	y	z
x	-0.270	4.486	0.000
y	4.486	-4.832	0.000
z	0.000	0.000	5.102

Polar
3z²-r²	10.204
x²-y²	3.041
xy	4.486
xz	0.000
yz	0.000

Primitive
	x	y	z
x	-44.581	4.487	0.000
y	4.487	-47.620	0.000
z	0.000	0.000	-40.998

Traceless
	x	y	z
x	-0.272	4.487	0.000
y	4.487	-4.830	0.000
z	0.000	0.000	5.103

Polar
3z²-r²	10.205
x²-y²	3.039
xy	4.487
xz	0.000
yz	0.000

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

	x	y	z
x	8.736	-1.100	0.000
y	-1.100	9.838	0.000
z	0.000	0.000	9.713

<r²> (average value of r²) Å²

<r²>	206.511
(<r²>)^1/2	14.370

All results from a given calculation for C₆H₁₀O (cyclohexanone)

using model chemistry: SVWN/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: SVWN/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀O (cyclohexanone)