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 QCISD/3-21G

	hartrees
Energy at 0K	-233.532245
Energy at 298.15K	-233.546846
HF Energy	-232.913981
Nuclear repulsion energy	252.983645

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 QCISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3054	2960	0.00
2	A_1g	3014	2921	0.00
3	A_1g	1575	1527	0.00
4	A_1g	1212	1175	0.00
5	A_1g	784	760	0.00
6	A_1g	383	371	0.00
7	A_1u	1404	1361	0.00
8	A_1u	1176	1140	0.00
9	A_1u	1070	1037	0.00
10	A_2g	1408	1365	0.00
11	A_2g	1127	1092	0.00
12	A_2u	3070	2976	114.21
13	A_2u	3012	2919	33.16
14	A_2u	1569	1521	17.80
15	A_2u	1067	1034	2.50
16	A_2u	530	514	0.64
17	E_g	3059	2964	0.00
17	E_g	3059	2964	0.00
18	E_g	3012	2919	0.00
18	E_g	3012	2919	0.00
19	E_g	1557	1509	0.00
19	E_g	1557	1509	0.00
20	E_g	1409	1365	0.00
20	E_g	1409	1365	0.00
21	E_g	1320	1279	0.00
21	E_g	1320	1279	0.00
22	E_g	1035	1004	0.00
22	E_g	1035	1004	0.00
23	E_g	811	786	0.00
23	E_g	811	786	0.00
24	E_g	436	422	0.00
24	E_g	436	422	0.00
25	E_u	3051	2957	75.15
25	E_u	3051	2957	75.15
26	E_u	3011	2919	31.07
26	E_u	3011	2919	31.07
27	E_u	1558	1510	3.95
27	E_u	1558	1510	3.95
28	E_u	1423	1379	0.00
28	E_u	1423	1379	0.00
29	E_u	1331	1290	1.07
29	E_u	1331	1290	1.07
30	E_u	948	919	3.39
30	E_u	948	919	3.39
31	E_u	846	820	1.65
31	E_u	846	820	1.65
32	E_u	235	228	0.03
32	E_u	235	228	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37766.0 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 36602.8 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 QCISD/3-21G

A	B	C
0.14044	0.14044	0.08048

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

Geometric Data calculated at QCISD/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.478	0.243
C2	-1.280	0.739	0.243
C3	1.280	0.739	0.243
C4	0.000	1.478	-0.243
C5	-1.280	-0.739	-0.243
C6	1.280	-0.739	-0.243
H7	0.000	-1.508	1.346
H8	-1.306	0.754	1.346
H9	1.306	0.754	1.346
H10	0.000	1.508	-1.346
H11	-1.306	-0.754	-1.346
H12	1.306	-0.754	-1.346
H13	0.000	-2.518	-0.121
H14	-2.180	1.259	-0.121
H15	2.180	1.259	-0.121
H16	0.000	2.518	0.121
H17	-2.180	-1.259	0.121
H18	2.180	-1.259	0.121

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5608	2.5608	2.9967	1.5565	1.5565	1.1029	2.8116	2.8116	3.3829	2.1808	2.1808	1.1013	3.5185	3.5185	3.9981	2.1949	2.1949
C2	2.5608		2.5608	1.5565	1.5565	2.9967	2.8116	1.1029	2.8116	2.1807	2.1807	3.3829	3.5185	1.1013	3.5185	2.1949	2.1949	3.9981
C3	2.5608	2.5608		1.5565	2.9967	1.5565	2.8116	2.8116	1.1029	2.1807	3.3829	2.1807	3.5185	3.5185	1.1013	2.1949	3.9981	2.1949
C4	2.9967	1.5565	1.5565		2.5608	2.5608	3.3829	2.1808	2.1808	1.1029	2.8116	2.8116	3.9981	2.1949	2.1949	1.1013	3.5185	3.5185
C5	1.5565	1.5565	2.9967	2.5608		2.5608	2.1807	2.1807	3.3829	2.8116	1.1029	2.8116	2.1949	2.1949	3.9981	3.5185	1.1013	3.5185
C6	1.5565	2.9967	1.5565	2.5608	2.5608		2.1807	3.3829	2.1807	2.8116	2.8116	1.1029	2.1949	3.9981	2.1949	3.5185	3.5185	1.1013
H7	1.1029	2.8116	2.8116	3.3829	2.1807	2.1807		2.6119	2.6119	4.0424	3.0853	3.0853	1.7809	3.8160	3.8160	4.2079	2.5132	2.5132
H8	2.8116	1.1029	2.8116	2.1808	2.1807	3.3829	2.6119		2.6119	3.0853	3.0853	4.0424	3.8160	1.7809	3.8160	2.5132	2.5132	4.2079
H9	2.8116	2.8116	1.1029	2.1808	3.3829	2.1807	2.6119	2.6119		3.0853	4.0424	3.0853	3.8160	3.8160	1.7809	2.5132	4.2079	2.5132
H10	3.3829	2.1807	2.1807	1.1029	2.8116	2.8116	4.0424	3.0853	3.0853		2.6119	2.6119	4.2079	2.5132	2.5132	1.7809	3.8160	3.8160
H11	2.1808	2.1807	3.3829	2.8116	1.1029	2.8116	3.0853	3.0853	4.0424	2.6119		2.6119	2.5132	2.5132	4.2079	3.8160	1.7809	3.8160
H12	2.1808	3.3829	2.1807	2.8116	2.8116	1.1029	3.0853	4.0424	3.0853	2.6119	2.6119		2.5132	4.2079	2.5132	3.8160	3.8160	1.7809
H13	1.1013	3.5185	3.5185	3.9981	2.1949	2.1949	1.7809	3.8160	3.8160	4.2079	2.5132	2.5132		4.3609	4.3609	5.0413	2.5294	2.5294
H14	3.5185	1.1013	3.5185	2.1949	2.1949	3.9981	3.8160	1.7809	3.8160	2.5132	2.5132	4.2079	4.3609		4.3609	2.5294	2.5294	5.0413
H15	3.5185	3.5185	1.1013	2.1949	3.9981	2.1949	3.8160	3.8160	1.7809	2.5132	4.2079	2.5132	4.3609	4.3609		2.5294	5.0413	2.5294
H16	3.9981	2.1949	2.1949	1.1013	3.5185	3.5185	4.2079	2.5132	2.5132	1.7809	3.8160	3.8160	5.0413	2.5294	2.5294		4.3609	4.3609
H17	2.1949	2.1949	3.9981	3.5185	1.1013	3.5185	2.5132	2.5132	4.2079	3.8160	1.7809	3.8160	2.5294	2.5294	5.0413	4.3609		4.3609
H18	2.1949	3.9981	2.1949	3.5185	3.5185	1.1013	2.5132	4.2079	2.5132	3.8160	3.8160	1.7809	2.5294	5.0413	2.5294	4.3609	4.3609

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	110.696	C1	C5	H11	108.978
C1	C5	H17	110.165	C1	C6	C3	110.696
C1	C6	H12	108.978	C1	C6	H18	110.165
C2	C4	C3	110.696	C2	C4	H10	108.978
C2	C4	H16	110.165	C2	C5	H11	108.978
C2	C5	H17	110.165	C3	C4	H10	108.978
C3	C4	H16	110.165	C3	C6	H12	108.978
C3	C6	H18	110.165	C4	C2	C5	110.696
C4	C2	H8	108.978	C4	C2	H14	110.165
C4	C3	C6	110.696	C4	C3	H9	108.978
C4	C3	H15	110.165	C5	C1	C6	110.696
C5	C1	H7	108.978	C5	C1	H13	110.165
C5	C2	H8	108.978	C5	C2	H14	110.165
C6	C1	H7	108.978	C6	C1	H13	110.165
C6	C3	H9	108.978	C6	C3	H15	110.165
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 QCISD/3-21G

	hartrees
Energy at 0K	-233.522294
Energy at 298.15K	-233.536635
Nuclear repulsion energy	253.307678

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 QCISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	2989	91.96
2	A	3067	2972	0.00
3	A	3051	2957	3.85
4	A	3034	2940	0.00
5	A	3027	2934	33.22
6	A	3020	2927	0.00
7	A	1586	1537	0.00
8	A	1581	1532	12.70
9	A	1558	1510	0.00
10	A	1407	1363	0.00
11	A	1398	1355	0.16
12	A	1375	1333	0.33
13	A	1340	1299	0.00
14	A	1298	1258	0.00
15	A	1291	1252	0.72
16	A	1051	1018	0.24
17	A	1024	992	0.00
18	A	963	933	0.00
19	A	922	894	0.06
20	A	792	767	2.14
21	A	788	763	0.00
22	A	466	451	0.00
23	A	435	422	0.39
24	A	288	279	0.00
25	A	121	117	0.01
26	B	3074	2979	44.71
27	B	3065	2971	39.07
28	B	3052	2958	37.60
29	B	3031	2937	52.59
30	B	3019	2926	23.98
31	B	3018	2925	12.97
32	B	1568	1520	2.74
33	B	1564	1516	2.85
34	B	1559	1511	0.97
35	B	1422	1378	0.09
36	B	1416	1372	0.01
37	B	1406	1363	0.46
38	B	1350	1308	1.76
39	B	1203	1166	1.14
40	B	1188	1152	1.06
41	B	1161	1125	0.17
42	B	1066	1033	0.00
43	B	1044	1012	2.17
44	B	853	827	2.06
45	B	842	816	1.08
46	B	777	753	2.19
47	B	563	546	0.67
48	B	232	225	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37718.1 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 36556.4 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 QCISD/3-21G

A	B	C
0.14367	0.13561	0.08355

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.230	-0.661	0.408
C2	0.000	1.544	-0.000
C3	1.230	-0.662	-0.408
C4	1.230	0.661	0.408
C5	-0.000	-1.544	-0.000
C6	-1.230	0.662	-0.408
H7	-1.175	-0.415	1.480
H8	-0.278	2.195	0.843
H9	2.164	-1.221	-0.246
H10	1.175	0.415	1.480
H11	0.278	-2.195	0.843
H12	-2.164	1.221	-0.246
H13	-2.164	-1.221	0.246
H14	0.279	2.194	-0.844
H15	1.176	-0.415	-1.480
H16	2.164	1.221	0.246
H17	-0.279	-2.194	-0.844
H18	-1.176	0.415	-1.480

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5585	2.5923	2.7934	1.5683	1.5544	1.1016	3.0424	3.5012	2.8451	2.1946	2.2007	1.1004	3.4641	3.0683	3.8843	2.1964	2.1746
C2	2.5585		2.5584	1.5683	3.0888	1.5683	2.7228	1.1010	3.5199	2.2018	3.8436	2.2015	3.5200	1.1010	2.7227	2.2014	3.8431	2.2018
C3	2.5923	2.5584		1.5544	1.5683	2.7936	3.0680	3.4642	1.1004	2.1746	2.1965	3.8845	3.5014	3.0418	1.1016	2.2007	2.1946	2.8456
C4	2.7934	1.5683	1.5544		2.5585	2.5923	2.8451	2.1946	2.2007	1.1016	3.0424	3.5012	3.8843	2.1964	2.1746	1.1004	3.4641	3.0683
C5	1.5683	3.0888	1.5683	2.5585		2.5584	2.2018	3.8436	2.2015	2.7228	1.1010	3.5199	2.2014	3.8431	2.2018	3.5200	1.1010	2.7227
C6	1.5544	1.5683	2.7936	2.5923	2.5584		2.1746	2.1965	3.8845	3.0680	3.4642	1.1004	2.2007	2.1946	2.8456	3.5014	3.0418	1.1016
H7	1.1016	2.7228	3.0680	2.8451	2.2018	2.1746		2.8330	3.8439	2.4927	2.3844	2.5758	1.7749	3.7851	3.7805	3.9178	3.0615	3.0751
H8	3.0424	1.1010	3.4642	2.1946	3.8436	2.1965	2.8330		4.3380	2.3844	4.4255	2.3854	3.9475	1.7765	3.7850	2.6958	4.7028	3.0614
H9	3.5012	3.5199	1.1004	2.2007	2.2015	3.8845	3.8439	4.3380		2.5758	2.3854	4.9689	4.3552	3.9470	1.7749	2.4912	2.6961	3.9183
H10	2.8451	2.2018	2.1746	1.1016	2.7228	3.0680	2.4927	2.3844	2.5758		2.8330	3.8439	3.9178	3.0615	3.0751	1.7749	3.7851	3.7805
H11	2.1946	3.8436	2.1965	3.0424	1.1010	3.4642	2.3844	4.4255	2.3854	2.8330		4.3380	2.6958	4.7028	3.0614	3.9475	1.7765	3.7850
H12	2.2007	2.2015	3.8845	3.5012	3.5199	1.1004	2.5758	2.3854	4.9689	3.8439	4.3380		2.4912	2.6961	3.9183	4.3552	3.9470	1.7749
H13	1.1004	3.5200	3.5014	3.8843	2.2014	2.2007	1.7749	3.9475	4.3552	3.9178	2.6958	2.4912		4.3380	3.8445	4.9689	2.3854	2.5757
H14	3.4641	1.1010	3.0418	2.1964	3.8431	2.1946	3.7851	1.7765	3.9470	3.0615	4.7028	2.6961	4.3380		2.8321	2.3854	4.4242	2.3842
H15	3.0683	2.7227	1.1016	2.1746	2.2018	2.8456	3.7805	3.7850	1.7749	3.0751	3.0614	3.9183	3.8445	2.8321		2.5757	2.3842	2.4936
H16	3.8843	2.2014	2.2007	1.1004	3.5200	3.5014	3.9178	2.6958	2.4912	1.7749	3.9475	4.3552	4.9689	2.3854	2.5757		4.3380	3.8445
H17	2.1964	3.8431	2.1946	3.4641	1.1010	3.0418	3.0615	4.7028	2.6961	3.7851	1.7765	3.9470	2.3854	4.4242	2.3842	4.3380		2.8321
H18	2.1746	2.2018	2.8456	3.0683	2.7227	1.1016	3.0751	3.0614	3.9183	3.7805	3.7850	1.7749	2.5757	2.3842	2.4936	3.8445	2.8321

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.738	C1	C5	H11	109.357
C1	C5	H17	109.497	C1	C6	C3	66.229
C1	C6	H12	110.818	C1	C6	H18	108.718
C2	C4	C3	110.029	C2	C4	H10	109.880
C2	C4	H16	109.921	C2	C5	H11	126.236
C2	C5	H17	126.193	C3	C4	H10	108.721
C3	C4	H16	110.818	C3	C6	H12	171.102
C3	C6	H18	81.399	C4	C2	C5	55.738
C4	C2	H8	109.357	C4	C2	H14	109.497
C4	C3	C6	66.229	C4	C3	H9	110.818
C4	C3	H15	108.718	C5	C1	C6	110.029
C5	C1	H7	109.880	C5	C1	H13	109.921
C5	C2	H8	126.236	C5	C2	H14	126.193
C6	C1	H7	108.721	C6	C1	H13	110.818
C6	C3	H9	171.102	C6	C3	H15	81.399
H7	C1	H13	107.424	H8	C2	H14	107.572
H9	C3	H15	107.424	H10	C4	H16	107.424
H11	C5	H17	107.572	H12	C6	H18	107.424

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)