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 CCD/6-31G*

	hartrees
Energy at 0K	-235.056132
Energy at 298.15K	-235.070785
HF Energy	-234.206852
Nuclear repulsion energy	255.533480

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3106	2939	0.00
2	A_1g	3057	2893	0.00
3	A_1g	1568	1484	0.00
4	A_1g	1226	1161	0.00
5	A_1g	835	790	0.00
6	A_1g	391	370	0.00
7	A_1u	1428	1351	0.00
8	A_1u	1171	1109	0.00
9	A_1u	1146	1084	0.00
10	A_2g	1385	1311	0.00
11	A_2g	1099	1040	0.00
12	A_2u	3116	2950	123.11
13	A_2u	3058	2894	57.18
14	A_2u	1553	1470	14.95
15	A_2u	1072	1014	2.13
16	A_2u	536	507	0.45
17	E_g	3108	2942	0.00
17	E_g	3108	2942	0.00
18	E_g	3056	2893	0.00
18	E_g	3056	2893	0.00
19	E_g	1541	1458	0.00
19	E_g	1541	1458	0.00
20	E_g	1435	1359	0.00
20	E_g	1435	1359	0.00
21	E_g	1330	1259	0.00
21	E_g	1330	1259	0.00
22	E_g	1074	1016	0.00
22	E_g	1074	1016	0.00
23	E_g	818	774	0.00
23	E_g	818	774	0.00
24	E_g	437	414	0.00
24	E_g	437	414	0.00
25	E_u	3103	2937	88.61
25	E_u	3103	2937	88.61
26	E_u	3054	2890	34.27
26	E_u	3054	2890	34.27
27	E_u	1548	1465	4.18
27	E_u	1548	1465	4.18
28	E_u	1428	1352	0.47
28	E_u	1428	1352	0.47
29	E_u	1322	1251	2.30
29	E_u	1322	1251	2.30
30	E_u	944	894	1.83
30	E_u	944	894	1.83
31	E_u	899	851	1.76
31	E_u	899	851	1.76
32	E_u	240	228	0.01
32	E_u	240	228	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38210.1 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 36165.8 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 CCD/6-31G*

A	B	C
0.14358	0.14358	0.08205

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

Geometric Data calculated at CCD/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.461	0.231
C2	-1.266	0.731	0.231
C3	1.266	0.731	0.231
C4	0.000	1.461	-0.231
C5	-1.266	-0.731	-0.231
C6	1.266	-0.731	-0.231
H7	0.000	-1.522	1.331
H8	-1.318	0.761	1.331
H9	1.318	0.761	1.331
H10	0.000	1.522	-1.331
H11	-1.318	-0.761	-1.331
H12	1.318	-0.761	-1.331
H13	0.000	-2.496	-0.140
H14	-2.161	1.248	-0.140
H15	2.161	1.248	-0.140
H16	0.000	2.496	0.140
H17	-2.161	-1.248	0.140
H18	2.161	-1.248	0.140

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5313	2.5313	2.9593	1.5329	1.5329	1.1011	2.8081	2.8081	3.3677	2.1606	2.1606	1.0987	3.4856	3.4856	3.9582	2.1737	2.1737
C2	2.5313		2.5313	1.5329	1.5329	2.9593	2.8081	1.1011	2.8081	2.1606	2.1606	3.3677	3.4856	1.0987	3.4856	2.1737	2.1737	3.9582
C3	2.5313	2.5313		1.5329	2.9593	1.5329	2.8081	2.8081	1.1011	2.1606	3.3677	2.1606	3.4856	3.4856	1.0987	2.1737	3.9582	2.1737
C4	2.9593	1.5329	1.5329		2.5313	2.5313	3.3677	2.1606	2.1606	1.1011	2.8081	2.8081	3.9582	2.1737	2.1737	1.0987	3.4856	3.4856
C5	1.5329	1.5329	2.9593	2.5313		2.5313	2.1606	2.1606	3.3677	2.8081	1.1011	2.8081	2.1737	2.1737	3.9582	3.4856	1.0987	3.4856
C6	1.5329	2.9593	1.5329	2.5313	2.5313		2.1606	3.3677	2.1606	2.8081	2.8081	1.1011	2.1737	3.9582	2.1737	3.4856	3.4856	1.0987
H7	1.1011	2.8081	2.8081	3.3677	2.1606	2.1606		2.6361	2.6361	4.0435	3.0660	3.0660	1.7637	3.8086	3.8086	4.1904	2.4829	2.4829
H8	2.8081	1.1011	2.8081	2.1606	2.1606	3.3677	2.6361		2.6361	3.0660	3.0660	4.0435	3.8086	1.7637	3.8086	2.4829	2.4829	4.1904
H9	2.8081	2.8081	1.1011	2.1606	3.3677	2.1606	2.6361	2.6361		3.0660	4.0435	3.0660	3.8086	3.8086	1.7637	2.4829	4.1904	2.4829
H10	3.3677	2.1606	2.1606	1.1011	2.8081	2.8081	4.0435	3.0660	3.0660		2.6361	2.6361	4.1904	2.4829	2.4829	1.7637	3.8086	3.8086
H11	2.1606	2.1606	3.3677	2.8081	1.1011	2.8081	3.0660	3.0660	4.0435	2.6361		2.6361	2.4829	2.4829	4.1904	3.8086	1.7637	3.8086
H12	2.1606	3.3677	2.1606	2.8081	2.8081	1.1011	3.0660	4.0435	3.0660	2.6361	2.6361		2.4829	4.1904	2.4829	3.8086	3.8086	1.7637
H13	1.0987	3.4856	3.4856	3.9582	2.1737	2.1737	1.7637	3.8086	3.8086	4.1904	2.4829	2.4829		4.3226	4.3226	4.9991	2.5112	2.5112
H14	3.4856	1.0987	3.4856	2.1737	2.1737	3.9582	3.8086	1.7637	3.8086	2.4829	2.4829	4.1904	4.3226		4.3226	2.5112	2.5112	4.9991
H15	3.4856	3.4856	1.0987	2.1737	3.9582	2.1737	3.8086	3.8086	1.7637	2.4829	4.1904	2.4829	4.3226	4.3226		2.5112	4.9991	2.5112
H16	3.9582	2.1737	2.1737	1.0987	3.4856	3.4856	4.1904	2.4829	2.4829	1.7637	3.8086	3.8086	4.9991	2.5112	2.5112		4.3226	4.3226
H17	2.1737	2.1737	3.9582	3.4856	1.0987	3.4856	2.4829	2.4829	4.1904	3.8086	1.7637	3.8086	2.5112	2.5112	4.9991	4.3226		4.3226
H18	2.1737	3.9582	2.1737	3.4856	3.4856	1.0987	2.4829	4.1904	2.4829	3.8086	3.8086	1.7637	2.5112	4.9991	2.5112	4.3226	4.3226

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.307	C1	C5	H11	109.120
C1	C5	H17	110.288	C1	C6	C3	111.307
C1	C6	H12	109.120	C1	C6	H18	110.288
C2	C4	C3	111.307	C2	C4	H10	109.120
C2	C4	H16	110.288	C2	C5	H11	109.120
C2	C5	H17	110.288	C3	C4	H10	109.120
C3	C4	H16	110.288	C3	C6	H12	109.120
C3	C6	H18	110.288	C4	C2	C5	111.307
C4	C2	H8	109.120	C4	C2	H14	110.288
C4	C3	C6	111.307	C4	C3	H9	109.120
C4	C3	H15	110.288	C5	C1	C6	111.307
C5	C1	H7	109.120	C5	C1	H13	110.288
C5	C2	H8	109.120	C5	C2	H14	110.288
C6	C1	H7	109.120	C6	C1	H13	110.288
C6	C3	H9	109.120	C6	C3	H15	110.288
H7	C1	H13	106.589	H8	C2	H14	106.589
H9	C3	H15	106.589	H10	C4	H16	106.589
H11	C5	H17	106.589	H12	C6	H18	106.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-235.045837
Energy at 298.15K	-235.060256
Nuclear repulsion energy	255.892396

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	2962	102.19
2	A	3116	2949	0.00
3	A	3102	2936	7.13
4	A	3076	2911	0.00
5	A	3071	2907	49.19
6	A	3065	2901	0.00
7	A	1579	1494	0.00
8	A	1565	1481	11.00
9	A	1545	1462	0.00
10	A	1435	1358	0.00
11	A	1410	1334	0.07
12	A	1375	1301	0.37
13	A	1333	1261	0.00
14	A	1305	1235	0.00
15	A	1292	1223	0.37
16	A	1095	1036	0.36
17	A	1070	1013	0.00
18	A	973	921	0.00
19	A	930	881	0.02
20	A	838	793	0.00
21	A	805	762	1.83
22	A	477	452	0.00
23	A	439	416	0.26
24	A	289	273	0.00
25	A	132	125	0.02
26	B	3122	2955	58.54
27	B	3114	2947	48.29
28	B	3103	2937	36.11
29	B	3074	2910	61.90
30	B	3063	2900	12.59
31	B	3061	2897	28.05
32	B	1559	1476	3.35
33	B	1554	1471	2.61
34	B	1545	1462	0.21
35	B	1424	1347	0.91
36	B	1423	1347	0.07
37	B	1421	1345	0.98
38	B	1340	1268	1.55
39	B	1215	1150	2.32
40	B	1184	1121	0.05
41	B	1160	1098	0.01
42	B	1140	1079	0.00
43	B	1050	994	1.47
44	B	906	857	1.49
45	B	900	851	0.87
46	B	784	742	1.47
47	B	561	531	0.68
48	B	239	227	0.03

Unscaled Zero Point Vibrational Energy (zpe) 38190.8 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 36147.6 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 CCD/6-31G*

A	B	C
0.14678	0.13895	0.08505

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.218	-0.659	0.390
C2	0.000	1.522	-0.000
C3	1.218	-0.659	-0.390
C4	1.218	0.659	0.390
C5	-0.000	-1.522	-0.000
C6	-1.218	0.659	-0.390
H7	-1.191	-0.434	1.466
H8	-0.264	2.181	0.838
H9	2.148	-1.216	-0.217
H10	1.191	0.434	1.466
H11	0.264	-2.181	0.838
H12	-2.148	1.216	-0.217
H13	-2.149	-1.216	0.218
H14	0.264	2.181	-0.839
H15	1.191	-0.434	-1.466
H16	2.149	1.216	0.218
H17	-0.264	-2.181	-0.839
H18	-1.191	0.434	-1.466

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5286	2.5585	2.7702	1.5434	1.5308	1.0996	3.0298	3.4663	2.8559	2.1717	2.1791	1.0978	3.4309	3.0495	3.8575	2.1768	2.1533
C2	2.5286		2.5285	1.5434	3.0446	1.5434	2.7190	1.0987	3.4873	2.1799	3.8066	2.1811	3.4874	1.0987	2.7189	2.1810	3.8063	2.1799
C3	2.5585	2.5285		1.5308	1.5434	2.7703	3.0494	3.4310	1.0978	2.1533	2.1768	3.8576	3.4664	3.0295	1.0996	2.1791	2.1717	2.8562
C4	2.7702	1.5434	1.5308		2.5286	2.5585	2.8559	2.1717	2.1791	1.0996	3.0298	3.4663	3.8575	2.1768	2.1533	1.0978	3.4309	3.0495
C5	1.5434	3.0446	1.5434	2.5286		2.5285	2.1799	3.8066	2.1811	2.7190	1.0987	3.4873	2.1810	3.8063	2.1799	3.4874	1.0987	2.7189
C6	1.5308	1.5434	2.7703	2.5585	2.5285		2.1533	2.1768	3.8576	3.0494	3.4310	1.0978	2.1791	2.1717	2.8562	3.4664	3.0295	1.0996
H7	1.0996	2.7190	3.0494	2.8559	2.1799	2.1533		2.8448	3.8205	2.5349	2.3588	2.5438	1.7570	3.7768	3.7773	3.9283	3.0371	3.0570
H8	3.0298	1.0987	3.4310	2.1717	3.8066	2.1768	2.8448		4.2983	2.3588	4.3947	2.3663	3.9346	1.7582	3.7768	2.6713	4.6739	3.0371
H9	3.4663	3.4873	1.0978	2.1791	2.1811	3.8576	3.8205	4.2983		2.5438	2.3663	4.9375	4.3189	3.9343	1.7570	2.4706	2.6715	3.9286
H10	2.8559	2.1799	2.1533	1.0996	2.7190	3.0494	2.5349	2.3588	2.5438		2.8448	3.8205	3.9283	3.0371	3.0570	1.7570	3.7768	3.7773
H11	2.1717	3.8066	2.1768	3.0298	1.0987	3.4310	2.3588	4.3947	2.3663	2.8448		4.2983	2.6713	4.6739	3.0371	3.9346	1.7582	3.7768
H12	2.1791	2.1811	3.8576	3.4663	3.4873	1.0978	2.5438	2.3663	4.9375	3.8205	4.2983		2.4706	2.6715	3.9286	4.3189	3.9343	1.7570
H13	1.0978	3.4874	3.4664	3.8575	2.1810	2.1791	1.7570	3.9346	4.3189	3.9283	2.6713	2.4706		4.2983	3.8208	4.9375	2.3663	2.5438
H14	3.4309	1.0987	3.0295	2.1768	3.8063	2.1717	3.7768	1.7582	3.9343	3.0371	4.6739	2.6715	4.2983		2.8443	2.3663	4.3940	2.3587
H15	3.0495	2.7189	1.0996	2.1533	2.1799	2.8562	3.7773	3.7768	1.7570	3.0570	3.0371	3.9286	3.8208	2.8443		2.5438	2.3587	2.5354
H16	3.8575	2.1810	2.1791	1.0978	3.4874	3.4664	3.9283	2.6713	2.4706	1.7570	3.9346	4.3189	4.9375	2.3663	2.5438		4.2983	3.8208
H17	2.1768	3.8063	2.1717	3.4309	1.0987	3.0295	3.0371	4.6739	2.6715	3.7768	1.7582	3.9343	2.3663	4.3940	2.3587	4.2983		2.8443
H18	2.1533	2.1799	2.8562	3.0495	2.7189	1.0996	3.0570	3.0371	3.9286	3.7773	3.7768	1.7570	2.5438	2.3587	2.5354	3.8208	2.8443

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.981	C1	C5	H11	109.411
C1	C5	H17	109.805	C1	C6	C3	65.836
C1	C6	H12	110.913	C1	C6	H18	108.787
C2	C4	C3	110.668	C2	C4	H10	109.995
C2	C4	H16	110.190	C2	C5	H11	126.868
C2	C5	H17	126.845	C3	C4	H10	108.788
C3	C4	H16	110.913	C3	C6	H12	170.618
C3	C6	H18	83.156	C4	C2	C5	55.981
C4	C2	H8	109.411	C4	C2	H14	109.805
C4	C3	C6	65.836	C4	C3	H9	110.913
C4	C3	H15	108.787	C5	C1	C6	110.668
C5	C1	H7	109.995	C5	C1	H13	110.190
C5	C2	H8	126.868	C5	C2	H14	126.845
C6	C1	H7	108.788	C6	C1	H13	110.913
C6	C3	H9	170.618	C6	C3	H15	83.156
H7	C1	H13	106.177	H8	C2	H14	106.286
H9	C3	H15	106.177	H10	C4	H16	106.177
H11	C5	H17	106.286	H12	C6	H18	106.177

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

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All results from a given calculation for C6H12 (Cyclohexane)

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)