CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Chair	¹A_1g
1	2	no	twist boat	¹A

Conformer 1 (Chair)

Jump to S1C2

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-233.472831
Energy at 298.15K	-233.487496
Nuclear repulsion energy	253.918501

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 MP2=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3112	2951	0.00
2	A_1g	3070	2911	0.00
3	A_1g	1596	1513	0.00
4	A_1g	1228	1164	0.00
5	A_1g	799	757	0.00
6	A_1g	390	369	0.00
7	A_1u	1420	1346	0.00
8	A_1u	1190	1128	0.00
9	A_1u	1085	1028	0.00
10	A_2g	1423	1349	0.00
11	A_2g	1140	1081	0.00
12	A_2u	3131	2969	108.06
13	A_2u	3067	2907	31.93
14	A_2u	1590	1508	18.54
15	A_2u	1078	1022	2.58
16	A_2u	536	508	0.69
17	E_g	3120	2958	0.00
17	E_g	3120	2958	0.00
18	E_g	3068	2908	0.00
18	E_g	3068	2908	0.00
19	E_g	1578	1496	0.00
19	E_g	1578	1496	0.00
20	E_g	1425	1351	0.00
20	E_g	1425	1351	0.00
21	E_g	1335	1266	0.00
21	E_g	1335	1266	0.00
22	E_g	1053	998	0.00
22	E_g	1053	998	0.00
23	E_g	821	778	0.00
23	E_g	821	778	0.00
24	E_g	441	418	0.00
24	E_g	441	418	0.00
25	E_u	3111	2950	63.65
25	E_u	3111	2950	63.65
26	E_u	3068	2908	36.79
26	E_u	3068	2908	36.79
27	E_u	1578	1496	4.01
27	E_u	1578	1496	4.01
28	E_u	1439	1364	0.01
28	E_u	1439	1364	0.01
29	E_u	1348	1278	1.20
29	E_u	1348	1278	1.20
30	E_u	961	911	3.84
30	E_u	961	911	3.84
31	E_u	860	816	1.74
31	E_u	860	816	1.74
32	E_u	240	228	0.04
32	E_u	240	228	0.04

Unscaled Zero Point Vibrational Energy (zpe) 38375.0 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 36379.5 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 MP2=FULL/3-21G*

A	B	C
0.14148	0.14148	0.08108

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.473	0.243
C2	-1.276	0.736	0.243
C3	1.276	0.736	0.243
C4	0.000	1.473	-0.243
C5	-1.276	-0.736	-0.243
C6	1.276	-0.736	-0.243
H7	0.000	-1.502	1.341
H8	-1.301	0.751	1.341
H9	1.301	0.751	1.341
H10	0.000	1.502	-1.341
H11	-1.301	-0.751	-1.341
H12	1.301	-0.751	-1.341
H13	0.000	-2.509	-0.120
H14	-2.173	1.254	-0.120
H15	2.173	1.254	-0.120
H16	0.000	2.509	0.120
H17	-2.173	-1.254	0.120
H18	2.173	-1.254	0.120

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5512	2.5512	2.9855	1.5507	1.5507	1.0989	2.8006	2.8006	3.3699	2.1727	2.1727	1.0975	3.5058	3.5058	3.9837	2.1871	2.1871
C2	2.5512		2.5512	1.5507	1.5507	2.9855	2.8006	1.0989	2.8006	2.1727	2.1727	3.3699	3.5058	1.0975	3.5058	2.1871	2.1871	3.9837
C3	2.5512	2.5512		1.5507	2.9855	1.5507	2.8006	2.8006	1.0989	2.1727	3.3699	2.1727	3.5058	3.5058	1.0975	2.1871	3.9837	2.1871
C4	2.9855	1.5507	1.5507		2.5512	2.5512	3.3699	2.1727	2.1727	1.0989	2.8006	2.8006	3.9837	2.1871	2.1871	1.0975	3.5058	3.5058
C5	1.5507	1.5507	2.9855	2.5512		2.5512	2.1727	2.1727	3.3699	2.8006	1.0989	2.8006	2.1871	2.1871	3.9837	3.5058	1.0975	3.5058
C6	1.5507	2.9855	1.5507	2.5512	2.5512		2.1727	3.3699	2.1727	2.8006	2.8006	1.0989	2.1871	3.9837	2.1871	3.5058	3.5058	1.0975
H7	1.0989	2.8006	2.8006	3.3699	2.1727	2.1727		2.6010	2.6010	4.0267	3.0739	3.0739	1.7746	3.8016	3.8016	4.1923	2.5045	2.5045
H8	2.8006	1.0989	2.8006	2.1727	2.1727	3.3699	2.6010		2.6010	3.0739	3.0739	4.0267	3.8016	1.7746	3.8016	2.5045	2.5045	4.1923
H9	2.8006	2.8006	1.0989	2.1727	3.3699	2.1727	2.6010	2.6010		3.0739	4.0267	3.0739	3.8016	3.8016	1.7746	2.5045	4.1923	2.5045
H10	3.3699	2.1727	2.1727	1.0989	2.8006	2.8006	4.0267	3.0739	3.0739		2.6010	2.6010	4.1923	2.5045	2.5045	1.7746	3.8016	3.8016
H11	2.1727	2.1727	3.3699	2.8006	1.0989	2.8006	3.0739	3.0739	4.0267	2.6010		2.6010	2.5045	2.5045	4.1923	3.8016	1.7746	3.8016
H12	2.1727	3.3699	2.1727	2.8006	2.8006	1.0989	3.0739	4.0267	3.0739	2.6010	2.6010		2.5045	4.1923	2.5045	3.8016	3.8016	1.7746
H13	1.0975	3.5058	3.5058	3.9837	2.1871	2.1871	1.7746	3.8016	3.8016	4.1923	2.5045	2.5045		4.3454	4.3454	5.0234	2.5203	2.5203
H14	3.5058	1.0975	3.5058	2.1871	2.1871	3.9837	3.8016	1.7746	3.8016	2.5045	2.5045	4.1923	4.3454		4.3454	2.5203	2.5203	5.0234
H15	3.5058	3.5058	1.0975	2.1871	3.9837	2.1871	3.8016	3.8016	1.7746	2.5045	4.1923	2.5045	4.3454	4.3454		2.5203	5.0234	2.5203
H16	3.9837	2.1871	2.1871	1.0975	3.5058	3.5058	4.1923	2.5045	2.5045	1.7746	3.8016	3.8016	5.0234	2.5203	2.5203		4.3454	4.3454
H17	2.1871	2.1871	3.9837	3.5058	1.0975	3.5058	2.5045	2.5045	4.1923	3.8016	1.7746	3.8016	2.5203	2.5203	5.0234	4.3454		4.3454
H18	2.1871	3.9837	2.1871	3.5058	3.5058	1.0975	2.5045	4.1923	2.5045	3.8016	3.8016	1.7746	2.5203	5.0234	2.5203	4.3454	4.3454

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	110.686	C1	C5	H11	108.973
C1	C5	H17	110.176	C1	C6	C3	110.686
C1	C6	H12	108.973	C1	C6	H18	110.176
C2	C4	C3	110.686	C2	C4	H10	108.973
C2	C4	H16	110.176	C2	C5	H11	108.973
C2	C5	H17	110.176	C3	C4	H10	108.973
C3	C4	H16	110.176	C3	C6	H12	108.973
C3	C6	H18	110.176	C4	C2	C5	110.686
C4	C2	H8	108.973	C4	C2	H14	110.176
C4	C3	C6	110.686	C4	C3	H9	108.973
C4	C3	H15	110.176	C5	C1	C6	110.686
C5	C1	H7	108.973	C5	C1	H13	110.176
C5	C2	H8	108.973	C5	C2	H14	110.176
C6	C1	H7	108.973	C6	C1	H13	110.176
C6	C3	H9	108.973	C6	C3	H15	110.176
H7	C1	H13	107.791	H8	C2	H14	107.791
H9	C3	H15	107.791	H10	C4	H16	107.791
H11	C5	H17	107.791	H12	C6	H18	107.791

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-233.462469
Energy at 298.15K	-233.476872
Nuclear repulsion energy	254.306881

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 MP2=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	2983	85.60
2	A	3128	2965	0.00
3	A	3115	2953	2.27
4	A	3090	2930	0.00
5	A	3084	2924	33.11
6	A	3078	2918	0.00
7	A	1607	1524	0.00
8	A	1603	1520	13.09
9	A	1580	1498	0.00
10	A	1423	1349	0.00
11	A	1412	1339	0.17
12	A	1391	1318	0.32
13	A	1358	1287	0.00
14	A	1314	1245	0.00
15	A	1306	1238	0.79
16	A	1067	1011	0.25
17	A	1040	986	0.00
18	A	977	926	0.00
19	A	933	885	0.08
20	A	803	761	2.25
21	A	803	761	0.01
22	A	470	446	0.00
23	A	440	417	0.45
24	A	294	278	0.00
25	A	126	120	0.01
26	B	3137	2974	37.30
27	B	3128	2966	34.00
28	B	3114	2952	32.57
29	B	3088	2927	52.55
30	B	3077	2917	29.75
31	B	3075	2915	12.53
32	B	1589	1506	2.77
33	B	1585	1502	2.86
34	B	1581	1499	0.92
35	B	1439	1364	0.17
36	B	1431	1357	0.01
37	B	1423	1349	0.50
38	B	1368	1297	1.85
39	B	1218	1154	1.32
40	B	1203	1140	1.12
41	B	1175	1113	0.19
42	B	1078	1022	0.00
43	B	1056	1001	2.39
44	B	868	823	2.17
45	B	857	812	1.08
46	B	789	748	2.60
47	B	567	537	0.81
48	B	235	223	0.07

Unscaled Zero Point Vibrational Energy (zpe) 38333.7 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 36340.3 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 MP2=FULL/3-21G*

A	B	C
0.14479	0.13668	0.08429

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.225	-0.658	0.408
C2	0.000	1.538	-0.000
C3	1.225	-0.658	-0.408
C4	1.225	0.658	0.408
C5	-0.000	-1.538	-0.000
C6	-1.225	0.658	-0.408
H7	-1.168	-0.410	1.476
H8	-0.278	2.186	0.840
H9	2.155	-1.216	-0.250
H10	1.168	0.410	1.476
H11	0.278	-2.186	0.840
H12	-2.155	1.216	-0.250
H13	-2.155	-1.216	0.251
H14	0.279	2.186	-0.840
H15	1.168	-0.410	-1.476
H16	2.155	1.216	0.251
H17	-0.279	-2.186	-0.840
H18	-1.168	0.410	-1.476

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5475	2.5821	2.7807	1.5625	1.5487	1.0974	3.0284	3.4886	2.8290	2.1867	2.1935	1.0965	3.4506	3.0555	3.8681	2.1881	2.1664
C2	2.5475		2.5474	1.5625	3.0761	1.5625	2.7087	1.0969	3.5061	2.1940	3.8280	2.1936	3.5062	1.0969	2.7085	2.1936	3.8275	2.1941
C3	2.5821	2.5474		1.5487	1.5625	2.7808	3.0553	3.4507	1.0965	2.1665	2.1882	3.8682	3.4887	3.0279	1.0974	2.1935	2.1867	2.8294
C4	2.7807	1.5625	1.5487		2.5475	2.5821	2.8290	2.1867	2.1935	1.0974	3.0284	3.4886	3.8681	2.1881	2.1664	1.0965	3.4506	3.0555
C5	1.5625	3.0761	1.5625	2.5475		2.5474	2.1940	3.8280	2.1936	2.7087	1.0969	3.5061	2.1936	3.8275	2.1941	3.5062	1.0969	2.7085
C6	1.5487	1.5625	2.7808	2.5821	2.5474		2.1665	2.1882	3.8682	3.0553	3.4507	1.0965	2.1935	2.1867	2.8294	3.4887	3.0279	1.0974
H7	1.0974	2.7087	3.0553	2.8290	2.1940	2.1665		2.8170	3.8302	2.4749	2.3771	2.5688	1.7682	3.7676	3.7638	3.8971	3.0508	3.0633
H8	3.0284	1.0969	3.4507	2.1867	3.8280	2.1882	2.8170		4.3229	2.3771	4.4078	2.3773	3.9300	1.7703	3.7675	2.6856	4.6836	3.0508
H9	3.4886	3.5061	1.0965	2.1935	2.1936	3.8682	3.8302	4.3229		2.5688	2.3773	4.9495	4.3397	3.9295	1.7682	2.4831	2.6859	3.8975
H10	2.8290	2.1940	2.1665	1.0974	2.7087	3.0553	2.4749	2.3771	2.5688		2.8170	3.8302	3.8971	3.0508	3.0633	1.7682	3.7676	3.7638
H11	2.1867	3.8280	2.1882	3.0284	1.0969	3.4507	2.3771	4.4078	2.3773	2.8170		4.3229	2.6856	4.6836	3.0508	3.9300	1.7703	3.7675
H12	2.1935	2.1936	3.8682	3.4886	3.5061	1.0965	2.5688	2.3773	4.9495	3.8302	4.3229		2.4831	2.6859	3.8975	4.3397	3.9295	1.7682
H13	1.0965	3.5062	3.4887	3.8681	2.1936	2.1935	1.7682	3.9300	4.3397	3.8971	2.6856	2.4831		4.3228	3.8306	4.9494	2.3773	2.5688
H14	3.4506	1.0969	3.0279	2.1881	3.8275	2.1867	3.7676	1.7703	3.9295	3.0508	4.6836	2.6859	4.3228		2.8163	2.3773	4.4068	2.3769
H15	3.0555	2.7085	1.0974	2.1664	2.1941	2.8294	3.7638	3.7675	1.7682	3.0633	3.0508	3.8975	3.8306	2.8163		2.5688	2.3769	2.4756
H16	3.8681	2.1936	2.1935	1.0965	3.5062	3.4887	3.8971	2.6856	2.4831	1.7682	3.9300	4.3397	4.9494	2.3773	2.5688		4.3228	3.8306
H17	2.1881	3.8275	2.1867	3.4506	1.0969	3.0279	3.0508	4.6836	2.6859	3.7676	1.7703	3.9295	2.3773	4.4068	2.3769	4.3228		2.8163
H18	2.1664	2.1941	2.8294	3.0555	2.7085	1.0974	3.0633	3.0508	3.8975	3.7638	3.7675	1.7682	2.5688	2.3769	2.4756	3.8306	2.8163

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.721	C1	C5	H11	109.376
C1	C5	H17	109.486	C1	C6	C3	66.287
C1	C6	H12	110.886	C1	C6	H18	108.716
C2	C4	C3	109.926	C2	C4	H10	109.918
C2	C4	H16	109.934	C2	C5	H11	126.222
C2	C5	H17	126.186	C3	C4	H10	108.719
C3	C4	H16	110.886	C3	C6	H12	171.283
C3	C6	H18	81.221	C4	C2	C5	55.721
C4	C2	H8	109.376	C4	C2	H14	109.486
C4	C3	C6	66.287	C4	C3	H9	110.886
C4	C3	H15	108.716	C5	C1	C6	109.926
C5	C1	H7	109.918	C5	C1	H13	109.934
C5	C2	H8	126.222	C5	C2	H14	126.186
C6	C1	H7	108.719	C6	C1	H13	110.886
C6	C3	H9	171.283	C6	C3	H15	81.221
H7	C1	H13	107.412	H8	C2	H14	107.593
H9	C3	H15	107.413	H10	C4	H16	107.412
H11	C5	H17	107.593	H12	C6	H18	107.413

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

	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 C6H12 (Cyclohexane)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)