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 B3LYP/SDD

	hartrees
Energy at 0K	-235.839303
Energy at 298.15K	-235.853784
Nuclear repulsion energy	253.637612

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3082	2963	0.00
2	A_1g	3026	2909	0.00
3	A_1g	1528	1469	0.00
4	A_1g	1196	1149	0.00
5	A_1g	802	771	0.00
6	A_1g	376	361	0.00
7	A_1u	1374	1321	0.00
8	A_1u	1148	1104	0.00
9	A_1u	1121	1078	0.00
10	A_2g	1373	1320	0.00
11	A_2g	1078	1036	0.00
12	A_2u	3098	2978	224.71
13	A_2u	3021	2904	76.58
14	A_2u	1520	1461	23.09
15	A_2u	1044	1003	4.38
16	A_2u	523	503	1.71
17	E_g	3083	2964	0.00
17	E_g	3083	2964	0.00
18	E_g	3021	2905	0.00
18	E_g	3021	2905	0.00
19	E_g	1509	1450	0.00
19	E_g	1509	1450	0.00
20	E_g	1381	1327	0.00
20	E_g	1381	1327	0.00
21	E_g	1294	1243	0.00
21	E_g	1294	1243	0.00
22	E_g	1065	1023	0.00
22	E_g	1065	1023	0.00
23	E_g	802	771	0.00
23	E_g	802	771	0.00
24	E_g	425	409	0.00
24	E_g	425	409	0.00
25	E_u	3075	2956	143.81
25	E_u	3075	2956	143.81
26	E_u	3022	2905	63.85
26	E_u	3022	2905	63.85
27	E_u	1512	1454	11.22
27	E_u	1512	1454	11.22
28	E_u	1396	1342	0.34
28	E_u	1396	1342	0.34
29	E_u	1290	1240	2.09
29	E_u	1290	1240	2.09
30	E_u	922	886	7.05
30	E_u	922	886	7.05
31	E_u	872	838	5.05
31	E_u	872	838	5.05
32	E_u	223	214	0.13
32	E_u	223	214	0.13

Unscaled Zero Point Vibrational Energy (zpe) 37544.5 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 36091.5 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 B3LYP/SDD

A	B	C
0.14123	0.14123	0.08057

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

Geometric Data calculated at B3LYP/SDD

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.476	0.232
C2	-1.278	0.738	0.232
C3	1.278	0.738	0.232
C4	0.000	1.476	-0.232
C5	-1.278	-0.738	-0.232
C6	1.278	-0.738	-0.232
H7	0.000	-1.540	1.332
H8	-1.333	0.770	1.332
H9	1.333	0.770	1.332
H10	0.000	1.540	-1.332
H11	-1.333	-0.770	-1.332
H12	1.333	-0.770	-1.332
H13	0.000	-2.508	-0.146
H14	-2.172	1.254	-0.146
H15	2.172	1.254	-0.146
H16	0.000	2.508	0.146
H17	-2.172	-1.254	0.146
H18	2.172	-1.254	0.146

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5564	2.5564	2.9882	1.5473	1.5473	1.1020	2.8341	2.8341	3.3975	2.1737	2.1737	1.0998	3.5095	3.5095	3.9853	2.1853	2.1853
C2	2.5564		2.5564	1.5473	1.5473	2.9882	2.8341	1.1020	2.8341	2.1737	2.1737	3.3975	3.5095	1.0998	3.5095	2.1853	2.1853	3.9853
C3	2.5564	2.5564		1.5473	2.9882	1.5473	2.8341	2.8341	1.1020	2.1737	3.3975	2.1737	3.5095	3.5095	1.0998	2.1853	3.9853	2.1853
C4	2.9882	1.5473	1.5473		2.5564	2.5564	3.3975	2.1737	2.1737	1.1020	2.8341	2.8341	3.9853	2.1853	2.1853	1.0998	3.5095	3.5095
C5	1.5473	1.5473	2.9882	2.5564		2.5564	2.1737	2.1737	3.3975	2.8341	1.1020	2.8341	2.1853	2.1853	3.9853	3.5095	1.0998	3.5095
C6	1.5473	2.9882	1.5473	2.5564	2.5564		2.1737	3.3975	2.1737	2.8341	2.8341	1.1020	2.1853	3.9853	2.1853	3.5095	3.5095	1.0998
H7	1.1020	2.8341	2.8341	3.3975	2.1737	2.1737		2.6670	2.6670	4.0725	3.0778	3.0778	1.7679	3.8357	3.8357	4.2184	2.4915	2.4915
H8	2.8341	1.1020	2.8341	2.1737	2.1737	3.3975	2.6670		2.6670	3.0778	3.0778	4.0725	3.8357	1.7679	3.8357	2.4915	2.4915	4.2184
H9	2.8341	2.8341	1.1020	2.1737	3.3975	2.1737	2.6670	2.6670		3.0778	4.0725	3.0778	3.8357	3.8357	1.7679	2.4915	4.2184	2.4915
H10	3.3975	2.1737	2.1737	1.1020	2.8341	2.8341	4.0725	3.0778	3.0778		2.6670	2.6670	4.2184	2.4915	2.4915	1.7679	3.8357	3.8357
H11	2.1737	2.1737	3.3975	2.8341	1.1020	2.8341	3.0778	3.0778	4.0725	2.6670		2.6670	2.4915	2.4915	4.2184	3.8357	1.7679	3.8357
H12	2.1737	3.3975	2.1737	2.8341	2.8341	1.1020	3.0778	4.0725	3.0778	2.6670	2.6670		2.4915	4.2184	2.4915	3.8357	3.8357	1.7679
H13	1.0998	3.5095	3.5095	3.9853	2.1853	2.1853	1.7679	3.8357	3.8357	4.2184	2.4915	2.4915		4.3447	4.3447	5.0254	2.5255	2.5255
H14	3.5095	1.0998	3.5095	2.1853	2.1853	3.9853	3.8357	1.7679	3.8357	2.4915	2.4915	4.2184	4.3447		4.3448	2.5255	2.5255	5.0254
H15	3.5095	3.5095	1.0998	2.1853	3.9853	2.1853	3.8357	3.8357	1.7679	2.4915	4.2184	2.4915	4.3447	4.3448		2.5255	5.0254	2.5255
H16	3.9853	2.1853	2.1853	1.0998	3.5095	3.5095	4.2184	2.4915	2.4915	1.7679	3.8357	3.8357	5.0254	2.5255	2.5255		4.3447	4.3447
H17	2.1853	2.1853	3.9853	3.5095	1.0998	3.5095	2.4915	2.4915	4.2184	3.8357	1.7679	3.8357	2.5255	2.5255	5.0254	4.3447		4.3448
H18	2.1853	3.9853	2.1853	3.5095	3.5095	1.0998	2.4915	4.2184	2.4915	3.8357	3.8357	1.7679	2.5255	5.0254	2.5255	4.3447	4.3448

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.394	C1	C5	H11	109.110
C1	C5	H17	110.144	C1	C6	C3	111.394
C1	C6	H12	109.110	C1	C6	H18	110.144
C2	C4	C3	111.394	C2	C4	H10	109.110
C2	C4	H16	110.144	C2	C5	H11	109.110
C2	C5	H17	110.144	C3	C4	H10	109.110
C3	C4	H16	110.144	C3	C6	H12	109.110
C3	C6	H18	110.144	C4	C2	C5	111.394
C4	C2	H8	109.110	C4	C2	H14	110.144
C4	C3	C6	111.394	C4	C3	H9	109.110
C4	C3	H15	110.144	C5	C1	C6	111.394
C5	C1	H7	109.110	C5	C1	H13	110.144
C5	C2	H8	109.110	C5	C2	H14	110.144
C6	C1	H7	109.110	C6	C1	H13	110.144
C6	C3	H9	109.110	C6	C3	H15	110.144
H7	C1	H13	106.818	H8	C2	H14	106.818
H9	C3	H15	106.818	H10	C4	H16	106.818
H11	C5	H17	106.818	H12	C6	H18	106.818

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.341
2	C	-0.341
3	C	-0.341
4	C	-0.341
5	C	-0.341
6	C	-0.341
7	H	0.168
8	H	0.168
9	H	0.168
10	H	0.168
11	H	0.168
12	H	0.168
13	H	0.174
14	H	0.174
15	H	0.174
16	H	0.174
17	H	0.174
18	H	0.174

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	-39.748	0.000	0.000
y	0.000	-39.748	0.000
z	0.000	0.000	-38.835

Traceless
	x	y	z
x	-0.457	0.000	0.000
y	0.000	-0.457	0.000
z	0.000	0.000	0.913

Polar
3z²-r²	1.827
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	9.241	0.000	0.000
y	0.000	9.241	0.000
z	0.000	0.000	8.028

<r²> (average value of r²) Å²

<r²>	167.759
(<r²>)^1/2	12.952

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-235.829785
Energy at 298.15K	-235.844017
Nuclear repulsion energy	253.843786

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	2991	192.05
2	A	3092	2972	0.00
3	A	3070	2951	5.80
4	A	3048	2930	0.00
5	A	3037	2919	71.43
6	A	3029	2912	0.00
7	A	1541	1481	0.00
8	A	1532	1473	17.99
9	A	1516	1457	0.00
10	A	1381	1327	0.00
11	A	1367	1314	0.02
12	A	1357	1305	0.38
13	A	1300	1250	0.00
14	A	1270	1221	0.00
15	A	1260	1211	1.15
16	A	1081	1040	1.30
17	A	1054	1014	0.00
18	A	951	914	0.00
19	A	915	879	0.30
20	A	804	773	0.00
21	A	787	757	5.20
22	A	466	448	0.00
23	A	429	413	0.96
24	A	269	259	0.00
25	A	92	88	0.00
26	B	3098	2978	83.72
27	B	3088	2968	73.88
28	B	3073	2954	75.11
29	B	3044	2926	109.43
30	B	3029	2911	51.84
31	B	3026	2909	18.53
32	B	1525	1466	10.13
33	B	1523	1464	8.87
34	B	1517	1458	0.62
35	B	1392	1338	0.22
36	B	1391	1337	0.58
37	B	1373	1320	0.70
38	B	1309	1259	1.48
39	B	1185	1139	2.80
40	B	1171	1126	0.34
41	B	1126	1082	0.03
42	B	1119	1076	0.16
43	B	1020	980	3.05
44	B	876	842	5.86
45	B	867	834	3.54
46	B	774	744	4.57
47	B	563	541	1.05
48	B	240	231	0.20

Unscaled Zero Point Vibrational Energy (zpe) 37542.5 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 36089.6 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 B3LYP/SDD

A	B	C
0.14415	0.13660	0.08318

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.234	-0.669	-0.387
C2	0.000	1.538	-0.000
C3	-1.234	-0.669	0.387
C4	-1.234	0.669	-0.387
C5	-0.000	-1.538	-0.000
C6	1.234	0.669	0.387
H7	1.217	-0.454	-1.466
H8	0.259	2.196	-0.843
H9	-2.161	-1.226	0.195
H10	-1.217	0.454	-1.466
H11	-0.259	-2.196	-0.843
H12	2.161	1.226	0.195
H13	2.161	-1.227	-0.195
H14	-0.258	2.196	0.842
H15	-1.217	-0.454	1.466
H16	-2.161	1.227	-0.195
H17	0.258	-2.196	0.842
H18	1.217	0.454	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		2.5573	2.5854	2.8064	1.5577	1.5449	1.1004	3.0600	3.4889	2.9036	2.1830	2.1887	1.0990	3.4557	3.0792	3.8925	2.1894	2.1659
C2	2.5573		2.5573	1.5577	3.0757	1.5577	2.7560	1.0996	3.5142	2.1920	3.8361	2.1919	3.5141	1.0996	2.7560	2.1920	3.8364	2.1920
C3	2.5854	2.5573		1.5449	1.5577	2.8061	3.0795	3.4556	1.0990	2.1659	2.1894	3.8923	3.4887	3.0603	1.1004	2.1887	2.1830	2.9031
C4	2.8064	1.5577	1.5449		2.5573	2.5854	2.9036	2.1830	2.1887	1.1004	3.0600	3.4889	3.8925	2.1894	2.1659	1.0990	3.4557	3.0792
C5	1.5577	3.0757	1.5577	2.5573		2.5573	2.1920	3.8361	2.1919	2.7560	1.0996	3.5142	2.1920	3.8364	2.1920	3.5141	1.0996	2.7560
C6	1.5449	1.5577	2.8061	2.5854	2.5573		2.1659	2.1894	3.8923	3.0795	3.4556	1.0990	2.1887	2.1830	2.9031	3.4887	3.0603	1.1004
H7	1.1004	2.7560	3.0795	2.9036	2.1920	2.1659		2.8856	3.8430	2.5983	2.3665	2.5440	1.7613	3.8110	3.8102	3.9813	3.0464	3.0685
H8	3.0600	1.0996	3.4556	2.1830	3.8361	2.1894	2.8856		4.3176	2.3665	4.4216	2.3740	3.9687	1.7620	3.8110	2.6855	4.7037	3.0465
H9	3.4889	3.5142	1.0990	2.1887	2.1919	3.8923	3.8430	4.3176		2.5440	2.3740	4.9694	4.3394	3.9689	1.7613	2.4839	2.6852	3.9807
H10	2.9036	2.1920	2.1659	1.1004	2.7560	3.0795	2.5983	2.3665	2.5440		2.8856	3.8430	3.9813	3.0464	3.0685	1.7613	3.8110	3.8102
H11	2.1830	3.8361	2.1894	3.0600	1.0996	3.4556	2.3665	4.4216	2.3740	2.8856		4.3176	2.6855	4.7037	3.0465	3.9687	1.7620	3.8110
H12	2.1887	2.1919	3.8923	3.4889	3.5142	1.0990	2.5440	2.3740	4.9694	3.8430	4.3176		2.4839	2.6852	3.9807	4.3394	3.9689	1.7613
H13	1.0990	3.5141	3.4887	3.8925	2.1920	2.1887	1.7613	3.9687	4.3394	3.9813	2.6855	2.4839		4.3176	3.8425	4.9695	2.3739	2.5440
H14	3.4557	1.0996	3.0603	2.1894	3.8364	2.1830	3.8110	1.7620	3.9689	3.0464	4.7037	2.6852	4.3176		2.8860	2.3739	4.4224	2.3666
H15	3.0792	2.7560	1.1004	2.1659	2.1920	2.9031	3.8102	3.8110	1.7613	3.0685	3.0465	3.9807	3.8425	2.8860		2.5440	2.3666	2.5974
H16	3.8925	2.1920	2.1887	1.0990	3.5141	3.4887	3.9813	2.6855	2.4839	1.7613	3.9687	4.3394	4.9695	2.3739	2.5440		4.3176	3.8425
H17	2.1894	3.8364	2.1830	3.4557	1.0996	3.0603	3.0464	4.7037	2.6852	3.8110	1.7620	3.9689	2.3739	4.4224	2.3666	4.3176		2.8860
H18	2.1659	2.1920	2.9031	3.0792	2.7560	1.1004	3.0685	3.0465	3.9807	3.8102	3.8110	1.7613	2.5440	2.3666	2.5974	3.8425	2.8860

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.086	C1	C5	H11	109.257
C1	C5	H17	109.754	C1	C6	C3	65.634
C1	C6	H12	110.620	C1	C6	H18	108.761
C2	C4	C3	111.026	C2	C4	H10	109.914
C2	C4	H16	109.989	C2	C5	H11	126.743
C2	C5	H17	126.770	C3	C4	H10	108.761
C3	C4	H16	110.620	C3	C6	H12	169.657
C3	C6	H18	83.893	C4	C2	C5	56.086
C4	C2	H8	109.257	C4	C2	H14	109.754
C4	C3	C6	65.634	C4	C3	H9	110.620
C4	C3	H15	108.761	C5	C1	C6	111.026
C5	C1	H7	109.914	C5	C1	H13	109.989
C5	C2	H8	126.743	C5	C2	H14	126.770
C6	C1	H7	108.761	C6	C1	H13	110.620
C6	C3	H9	169.657	C6	C3	H15	83.893
H7	C1	H13	106.416	H8	C2	H14	106.487
H9	C3	H15	106.415	H10	C4	H16	106.416
H11	C5	H17	106.487	H12	C6	H18	106.415

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.353
2	C	-0.355
3	C	-0.353
4	C	-0.353
5	C	-0.355
6	C	-0.353
7	H	0.175
8	H	0.181
9	H	0.175
10	H	0.175
11	H	0.181
12	H	0.175
13	H	0.175
14	H	0.181
15	H	0.175
16	H	0.175
17	H	0.181
18	H	0.175

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	-39.584	-0.000	0.000
y	-0.000	-39.675	0.000
z	0.000	0.000	-38.824

Traceless
	x	y	z
x	-0.334	-0.000	0.000
y	-0.000	-0.472	0.000
z	0.000	0.000	0.806

Polar
3z²-r²	1.612
x²-y²	0.092
xy	-0.000
xz	0.000
yz	0.000

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

	x	y	z
x	9.084	0.000	0.000
y	0.000	9.178	0.000
z	0.000	0.000	8.016

<r²> (average value of r²) Å²

<r²>	166.382
(<r²>)^1/2	12.899

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)