CCCBDB calculation results Page

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	twist boat	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

twist boat

¹A

Conformer 1 (Chair)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.956949
Energy at 298.15K	-235.971246
Nuclear repulsion energy	255.857242

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	2969	121.73
2	A	3058	2959	0.00
3	A	3039	2940	17.96
4	A	3022	2924	0.30
5	A	3018	2920	51.61
6	A	3011	2914	0.63
7	A	1522	1472	0.35
8	A	1508	1459	8.92
9	A	1491	1442	0.09
10	A	1380	1335	0.00
11	A	1354	1310	0.02
12	A	1347	1304	0.34
13	A	1297	1255	0.00
14	A	1270	1229	0.00
15	A	1262	1221	0.34
16	A	1055	1020	0.28
17	A	1029	996	0.00
18	A	943	912	0.00
19	A	905	876	0.00
20	A	803	777	0.01
21	A	779	754	2.13
22	A	469	454	0.00
23	A	430	416	0.31
24	A	271	262	0.00
25	A	116	112	0.05
26	B	3063	2963	77.85
27	B	3053	2954	70.51
28	B	3043	2944	46.05
29	B	3023	2925	66.16
30	B	3012	2914	11.41
31	B	3001	2903	18.59
32	B	1503	1454	4.75
33	B	1497	1448	3.93
34	B	1491	1442	0.17
35	B	1384	1339	0.94
36	B	1383	1338	0.44
37	B	1372	1328	0.51
38	B	1313	1270	1.73
39	B	1175	1137	1.83
40	B	1153	1115	0.08
41	B	1115	1079	0.00
42	B	1095	1059	0.00
43	B	1020	987	1.07
44	B	869	841	1.96
45	B	861	833	1.18
46	B	766	742	1.23
47	B	558	540	0.37
48	B	234	226	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37215.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 36005.9 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 B3LYP/aug-cc-pVTZ

A	B	C
0.14633	0.13901	0.08442

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.394	0.019	0.379
C2	0.744	1.330	0.000
C3	0.744	-1.178	-0.380
C4	1.394	-0.019	0.379
C5	-0.744	-1.330	0.000
C6	-0.744	1.178	-0.380
H7	-1.284	0.195	1.453
H8	0.842	2.025	0.837
H9	1.277	-2.111	-0.188
H10	1.284	-0.195	1.453
H11	-0.842	-2.025	0.837
H12	-1.277	2.111	-0.188
H13	-2.467	-0.015	0.186
H14	1.286	1.779	-0.835
H15	0.836	-0.992	-1.454
H16	2.467	0.015	0.186
H17	-1.286	-1.779	-0.835
H18	-0.836	0.992	-1.454

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5361	2.5652	2.7874	1.5441	1.5300	1.0937	3.0387	3.4628	2.8929	2.1661	2.1709	1.0914	3.4281	3.0583	3.8657	2.1721	2.1488
C2	2.5361		2.5364	1.5441	3.0476	1.5439	2.7408	1.0923	3.4870	2.1740	3.8042	2.1751	3.4865	1.0923	2.7410	2.1754	3.8055	2.1738
C3	2.5652	2.5364		1.5300	1.5439	2.7870	3.0593	3.4279	1.0914	2.1488	2.1716	3.8654	3.4624	3.0402	1.0937	2.1707	2.1659	2.8915
C4	2.7874	1.5441	1.5300		2.5361	2.5652	2.8929	2.1661	2.1709	1.0937	3.0387	3.4628	3.8657	2.1721	2.1488	1.0914	3.4281	3.0583
C5	1.5441	3.0476	1.5439	2.5361		2.5364	2.1740	3.8042	2.1751	2.7408	1.0923	3.4870	2.1754	3.8055	2.1738	3.4865	1.0923	2.7410
C6	1.5300	1.5439	2.7870	2.5652	2.5364		2.1488	2.1716	3.8654	3.0593	3.4279	1.0914	2.1707	2.1659	2.8915	3.4624	3.0402	1.0937
H7	1.0937	2.7408	3.0593	2.8929	2.1740	2.1488		2.8724	3.8171	2.5975	2.3460	2.5230	1.7460	3.7881	3.7886	3.9635	3.0218	3.0472
H8	3.0387	1.0923	3.4279	2.1661	3.8042	2.1716	2.8724		4.2836	2.3460	4.3867	2.3557	3.9418	1.7473	3.7882	2.6655	4.6685	3.0218
H9	3.4628	3.4870	1.0914	2.1709	2.1751	3.8654	3.8171	4.2836		2.5230	2.3557	4.9346	4.3074	3.9433	1.7460	2.4652	2.6642	3.9620
H10	2.8929	2.1740	2.1488	1.0937	2.7408	3.0593	2.5975	2.3460	2.5230		2.8724	3.8171	3.9635	3.0218	3.0472	1.7460	3.7881	3.7886
H11	2.1661	3.8042	2.1716	3.0387	1.0923	3.4279	2.3460	4.3867	2.3557	2.8724		4.2836	2.6655	4.6685	3.0218	3.9418	1.7473	3.7882
H12	2.1709	2.1751	3.8654	3.4628	3.4870	1.0914	2.5230	2.3557	4.9346	3.8171	4.2836		2.4652	2.6642	3.9620	4.3074	3.9433	1.7460
H13	1.0914	3.4865	3.4624	3.8657	2.1754	2.1707	1.7460	3.9418	4.3074	3.9635	2.6655	2.4652		4.2834	3.8154	4.9346	2.3558	2.5228
H14	3.4281	1.0923	3.0402	2.1721	3.8055	2.1659	3.7881	1.7473	3.9433	3.0218	4.6685	2.6642	4.2834		2.8744	2.3558	4.3899	2.3463
H15	3.0583	2.7410	1.0937	2.1488	2.1738	2.8915	3.7886	3.7882	1.7460	3.0472	3.0218	3.9620	3.8154	2.8744		2.5228	2.3463	2.5949
H16	3.8657	2.1754	2.1707	1.0914	3.4865	3.4624	3.9635	2.6655	2.4652	1.7460	3.9418	4.3074	4.9346	2.3558	2.5228		4.2834	3.8154
H17	2.1721	3.8055	2.1659	3.4281	1.0923	3.0402	3.0218	4.6685	2.6642	3.7881	1.7473	3.9433	2.3558	4.3899	2.3463	4.2834		2.8744
H18	2.1488	2.1738	2.8915	3.0583	2.7410	1.0937	3.0472	3.0218	3.9620	3.7886	3.7882	1.7460	2.5228	2.3463	2.5949	3.8154	2.8744

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.165	C1	C5	H11	109.295
C1	C5	H17	109.762	C1	C6	C3	65.562
C1	C6	H12	110.700	C1	C6	H18	108.832
C2	C4	C3	111.190	C2	C4	H10	109.838
C2	C4	H16	110.077	C2	C5	H11	126.832
C2	C5	H17	126.940	C3	C4	H10	108.831
C3	C4	H16	110.684	C3	C6	H12	169.559
C3	C6	H18	84.323	C4	C2	C5	56.165
C4	C2	H8	109.295	C4	C2	H14	109.762
C4	C3	C6	65.562	C4	C3	H9	110.700
C4	C3	H15	108.832	C5	C1	C6	111.190
C5	C1	H7	109.838	C5	C1	H13	110.077
C5	C2	H8	126.832	C5	C2	H14	126.940
C6	C1	H7	108.831	C6	C1	H13	110.684
C6	C3	H9	169.559	C6	C3	H15	84.323
H7	C1	H13	106.083	H8	C2	H14	106.228
H9	C3	H15	106.081	H10	C4	H16	106.083
H11	C5	H17	106.228	H12	C6	H18	106.081

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.245
2	C	-0.295
3	C	-0.243
4	C	-0.245
5	C	-0.295
6	C	-0.243
7	H	0.049
8	H	0.140
9	H	0.202
10	H	0.049
11	H	0.140
12	H	0.202
13	H	0.202
14	H	0.141
15	H	0.049
16	H	0.202
17	H	0.141
18	H	0.049

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

	x	y	z	Total
	0.000	0.000	-0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.776	-0.131	0.000
y	-0.131	-40.934	0.000
z	0.000	0.000	-40.093

Traceless
	x	y	z
x	-0.263	-0.131	0.000
y	-0.131	-0.499	0.000
z	0.000	0.000	0.762

Polar
3z²-r²	1.524
x²-y²	0.157
xy	-0.131
xz	0.000
yz	0.000

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

	x	y	z
x	11.027	0.047	0.000
y	0.047	11.086	0.000
z	0.000	0.000	9.575

<r²> (average value of r²) Å²

<r²>	165.024
(<r²>)^1/2	12.846

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All results from a given calculation for C6H12 (Cyclohexane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)