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 B3PW91/3-21G

	hartrees
Energy at 0K	-234.530643
Energy at 298.15K	-234.545230
Nuclear repulsion energy	255.095208

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3088	2968	0.00
2	A_1g	3042	2924	0.00
3	A_1g	1552	1492	0.00
4	A_1g	1194	1148	0.00
5	A_1g	809	778	0.00
6	A_1g	387	372	0.00
7	A_1u	1388	1334	0.00
8	A_1u	1168	1123	0.00
9	A_1u	1093	1051	0.00
10	A_2g	1393	1339	0.00
11	A_2g	1119	1075	0.00
12	A_2u	3106	2985	112.60
13	A_2u	3041	2923	37.95
14	A_2u	1545	1485	27.09
15	A_2u	1063	1022	3.33
16	A_2u	525	505	1.27
17	E_g	3093	2973	0.00
17	E_g	3093	2973	0.00
18	E_g	3041	2923	0.00
18	E_g	3041	2923	0.00
19	E_g	1530	1471	0.00
19	E_g	1530	1471	0.00
20	E_g	1392	1338	0.00
20	E_g	1392	1338	0.00
21	E_g	1318	1267	0.00
21	E_g	1318	1267	0.00
22	E_g	1055	1014	0.00
22	E_g	1055	1014	0.00
23	E_g	805	774	0.00
23	E_g	805	774	0.00
24	E_g	428	411	0.00
24	E_g	428	411	0.00
25	E_u	3085	2966	80.59
25	E_u	3085	2966	80.59
26	E_u	3040	2922	33.06
26	E_u	3040	2922	33.06
27	E_u	1531	1471	8.95
27	E_u	1531	1471	8.95
28	E_u	1410	1355	0.49
28	E_u	1410	1355	0.49
29	E_u	1322	1271	0.82
29	E_u	1322	1271	0.82
30	E_u	936	900	4.96
30	E_u	936	900	4.96
31	E_u	869	836	3.12
31	E_u	869	836	3.12
32	E_u	232	223	0.07
32	E_u	232	223	0.07

Unscaled Zero Point Vibrational Energy (zpe) 37843.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 36375.0 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 B3PW91/3-21G

A	B	C
0.14300	0.14300	0.08204

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

Geometric Data calculated at B3PW91/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.463	0.241
C2	-1.267	0.732	0.241
C3	1.267	0.732	0.241
C4	0.000	1.463	-0.241
C5	-1.267	-0.732	-0.241
C6	1.267	-0.732	-0.241
H7	0.000	-1.495	1.341
H8	-1.295	0.748	1.341
H9	1.295	0.748	1.341
H10	0.000	1.495	-1.341
H11	-1.295	-0.748	-1.341
H12	1.295	-0.748	-1.341
H13	0.000	-2.500	-0.121
H14	-2.165	1.250	-0.121
H15	2.165	1.250	-0.121
H16	0.000	2.500	0.121
H17	-2.165	-1.250	0.121
H18	2.165	-1.250	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		2.5345	2.5345	2.9660	1.5407	1.5407	1.1003	2.7884	2.7884	3.3550	2.1660	2.1660	1.0983	3.4902	3.4902	3.9652	2.1789	2.1789
C2	2.5345		2.5345	1.5407	1.5407	2.9660	2.7884	1.1003	2.7884	2.1660	2.1660	3.3550	3.4902	1.0983	3.4902	2.1789	2.1789	3.9652
C3	2.5345	2.5345		1.5407	2.9660	1.5407	2.7884	2.7884	1.1003	2.1660	3.3550	2.1660	3.4902	3.4902	1.0983	2.1789	3.9652	2.1789
C4	2.9660	1.5407	1.5407		2.5345	2.5345	3.3550	2.1660	2.1660	1.1003	2.7884	2.7884	3.9652	2.1789	2.1789	1.0983	3.4902	3.4902
C5	1.5407	1.5407	2.9660	2.5345		2.5345	2.1660	2.1660	3.3550	2.7884	1.1003	2.7884	2.1789	2.1789	3.9652	3.4902	1.0983	3.4902
C6	1.5407	2.9660	1.5407	2.5345	2.5345		2.1660	3.3550	2.1660	2.7884	2.7884	1.1003	2.1789	3.9652	2.1789	3.4902	3.4902	1.0983
H7	1.1003	2.7884	2.7884	3.3550	2.1660	2.1660		2.5900	2.5900	4.0169	3.0704	3.0704	1.7740	3.7898	3.7898	4.1775	2.4971	2.4971
H8	2.7884	1.1003	2.7884	2.1660	2.1660	3.3550	2.5900		2.5900	3.0704	3.0704	4.0169	3.7898	1.7740	3.7898	2.4971	2.4971	4.1775
H9	2.7884	2.7884	1.1003	2.1660	3.3550	2.1660	2.5900	2.5900		3.0704	4.0169	3.0704	3.7898	3.7898	1.7740	2.4971	4.1775	2.4971
H10	3.3550	2.1660	2.1660	1.1003	2.7884	2.7884	4.0169	3.0704	3.0704		2.5900	2.5900	4.1775	2.4971	2.4971	1.7740	3.7898	3.7898
H11	2.1660	2.1660	3.3550	2.7884	1.1003	2.7884	3.0704	3.0704	4.0169	2.5900		2.5900	2.4971	2.4971	4.1775	3.7898	1.7740	3.7898
H12	2.1660	3.3550	2.1660	2.7884	2.7884	1.1003	3.0704	4.0169	3.0704	2.5900	2.5900		2.4971	4.1775	2.4971	3.7898	3.7898	1.7740
H13	1.0983	3.4902	3.4902	3.9652	2.1789	2.1789	1.7740	3.7898	3.7898	4.1775	2.4971	2.4971		4.3303	4.3303	5.0061	2.5118	2.5118
H14	3.4902	1.0983	3.4902	2.1789	2.1789	3.9652	3.7898	1.7740	3.7898	2.4971	2.4971	4.1775	4.3303		4.3303	2.5118	2.5118	5.0061
H15	3.4902	3.4902	1.0983	2.1789	3.9652	2.1789	3.7898	3.7898	1.7740	2.4971	4.1775	2.4971	4.3303	4.3303		2.5118	5.0061	2.5118
H16	3.9652	2.1789	2.1789	1.0983	3.4902	3.4902	4.1775	2.4971	2.4971	1.7740	3.7898	3.7898	5.0061	2.5118	2.5118		4.3303	4.3303
H17	2.1789	2.1789	3.9652	3.4902	1.0983	3.4902	2.4971	2.4971	4.1775	3.7898	1.7740	3.7898	2.5118	2.5118	5.0061	4.3303		4.3303
H18	2.1789	3.9652	2.1789	3.4902	3.4902	1.0983	2.4971	4.1775	2.4971	3.7898	3.7898	1.7740	2.5118	5.0061	2.5118	4.3303	4.3303

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	110.680	C1	C5	H11	109.063
C1	C5	H17	110.188	C1	C6	C3	110.680
C1	C6	H12	109.063	C1	C6	H18	110.188
C2	C4	C3	110.680	C2	C4	H10	109.063
C2	C4	H16	110.188	C2	C5	H11	109.063
C2	C5	H17	110.188	C3	C4	H10	109.063
C3	C4	H16	110.188	C3	C6	H12	109.063
C3	C6	H18	110.188	C4	C2	C5	110.680
C4	C2	H8	109.063	C4	C2	H14	110.188
C4	C3	C6	110.680	C4	C3	H9	109.063
C4	C3	H15	110.188	C5	C1	C6	110.680
C5	C1	H7	109.063	C5	C1	H13	110.188
C5	C2	H8	109.063	C5	C2	H14	110.188
C6	C1	H7	109.063	C6	C1	H13	110.188
C6	C3	H9	109.063	C6	C3	H15	110.188
H7	C1	H13	107.590	H8	C2	H14	107.590
H9	C3	H15	107.590	H10	C4	H16	107.590
H11	C5	H17	107.590	H12	C6	H18	107.590

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.412
2	C	-0.412
3	C	-0.412
4	C	-0.412
5	C	-0.412
6	C	-0.412
7	H	0.204
8	H	0.204
9	H	0.204
10	H	0.204
11	H	0.204
12	H	0.204
13	H	0.208
14	H	0.208
15	H	0.208
16	H	0.208
17	H	0.208
18	H	0.208

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	-39.814	0.000	0.000
y	0.000	-39.814	0.000
z	0.000	0.000	-39.407

Traceless
	x	y	z
x	-0.204	0.000	0.000
y	0.000	-0.204	0.000
z	0.000	0.000	0.407

Polar
3z²-r²	0.814
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	165.754
(<r²>)^1/2	12.875

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-234.520786
Energy at 298.15K	-234.535137
Nuclear repulsion energy	255.454988

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	2997	88.74
2	A	3099	2979	0.00
3	A	3084	2964	3.62
4	A	3061	2943	0.00
5	A	3055	2936	37.04
6	A	3050	2932	0.00
7	A	1565	1504	0.00
8	A	1557	1496	20.54
9	A	1537	1477	0.00
10	A	1393	1339	0.00
11	A	1388	1334	0.12
12	A	1362	1309	0.59
13	A	1337	1285	0.00
14	A	1295	1245	0.00
15	A	1289	1239	0.72
16	A	1068	1026	0.46
17	A	1042	1001	0.00
18	A	959	921	0.00
19	A	924	888	0.12
20	A	814	782	0.00
21	A	794	763	3.53
22	A	469	451	0.00
23	A	435	418	0.77
24	A	281	270	0.00
25	A	105	101	0.01
26	B	3108	2987	40.71
27	B	3098	2978	42.27
28	B	3085	2965	43.26
29	B	3060	2941	59.36
30	B	3047	2929	9.24
31	B	3045	2927	25.51
32	B	1547	1487	8.23
33	B	1540	1481	6.81
34	B	1537	1478	0.22
35	B	1409	1354	0.18
36	B	1407	1352	0.91
37	B	1395	1341	0.25
38	B	1348	1296	2.03
39	B	1199	1153	0.87
40	B	1179	1133	1.50
41	B	1162	1117	0.40
42	B	1090	1048	0.00
43	B	1040	999	2.91
44	B	877	843	3.16
45	B	864	830	1.94
46	B	779	748	4.04
47	B	565	544	1.18
48	B	248	238	0.10

Unscaled Zero Point Vibrational Energy (zpe) 37854.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 36385.5 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 B3PW91/3-21G

A	B	C
0.14644	0.13803	0.08517

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.217	-0.654	0.404
C2	0.000	1.530	-0.000
C3	1.217	-0.655	-0.404
C4	1.217	0.654	0.404
C5	-0.000	-1.530	-0.000
C6	-1.217	0.655	-0.404
H7	-1.164	-0.409	1.474
H8	-0.276	2.181	0.840
H9	2.149	-1.211	-0.242
H10	1.164	0.409	1.474
H11	0.276	-2.181	0.840
H12	-2.149	1.211	-0.242
H13	-2.149	-1.210	0.243
H14	0.277	2.179	-0.841
H15	1.165	-0.409	-1.473
H16	2.149	1.210	0.243
H17	-0.277	-2.179	-0.841
H18	-1.165	0.409	-1.473

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5327	2.5639	2.7631	1.5520	1.5383	1.0989	3.0189	3.4721	2.8185	2.1787	2.1836	1.0976	3.4369	3.0425	3.8515	2.1813	2.1585
C2	2.5327		2.5326	1.5520	3.0591	1.5520	2.6996	1.0981	3.4911	2.1868	3.8141	2.1862	3.4911	1.0981	2.6993	2.1862	3.8131	2.1869
C3	2.5639	2.5326		1.5383	1.5520	2.7635	3.0418	3.4371	1.0976	2.1586	2.1815	3.8519	3.4724	3.0178	1.0989	2.1835	2.1787	2.8195
C4	2.7631	1.5520	1.5383		2.5327	2.5639	2.8185	2.1787	2.1836	1.0989	3.0189	3.4721	3.8515	2.1813	2.1585	1.0976	3.4369	3.0425
C5	1.5520	3.0591	1.5520	2.5327		2.5326	2.1868	3.8141	2.1862	2.6996	1.0981	3.4911	2.1862	3.8131	2.1869	3.4911	1.0981	2.6993
C6	1.5383	1.5520	2.7635	2.5639	2.5326		2.1586	2.1815	3.8519	3.0418	3.4371	1.0976	2.1835	2.1787	2.8195	3.4724	3.0178	1.0989
H7	1.0989	2.6996	3.0418	2.8185	2.1868	2.1586		2.8106	3.8163	2.4677	2.3693	2.5577	1.7683	3.7599	3.7563	3.8879	3.0461	3.0589
H8	3.0189	1.0981	3.4371	2.1787	3.8141	2.1815	2.8106		4.3077	2.3693	4.3963	2.3705	3.9199	1.7693	3.7597	2.6793	4.6728	3.0460
H9	3.4721	3.4911	1.0976	2.1836	2.1862	3.8519	3.8163	4.3077		2.5577	2.3705	4.9338	4.3257	3.9191	1.7683	2.4700	2.6798	3.8891
H10	2.8185	2.1868	2.1586	1.0989	2.6996	3.0418	2.4677	2.3693	2.5577		2.8106	3.8163	3.8879	3.0461	3.0589	1.7683	3.7599	3.7563
H11	2.1787	3.8141	2.1815	3.0189	1.0981	3.4371	2.3693	4.3963	2.3705	2.8106		4.3077	2.6793	4.6728	3.0460	3.9199	1.7693	3.7597
H12	2.1836	2.1862	3.8519	3.4721	3.4911	1.0976	2.5577	2.3705	4.9338	3.8163	4.3077		2.4700	2.6798	3.8891	4.3257	3.9191	1.7683
H13	1.0976	3.4911	3.4724	3.8515	2.1862	2.1835	1.7683	3.9199	4.3257	3.8879	2.6793	2.4700		4.3074	3.8175	4.9335	2.3706	2.5574
H14	3.4369	1.0981	3.0178	2.1813	3.8131	2.1787	3.7599	1.7693	3.9191	3.0461	4.6728	2.6798	4.3074		2.8089	2.3706	4.3937	2.3689
H15	3.0425	2.6993	1.0989	2.1585	2.1869	2.8195	3.7563	3.7597	1.7683	3.0589	3.0460	3.8891	3.8175	2.8089		2.5574	2.3689	2.4696
H16	3.8515	2.1862	2.1835	1.0976	3.4911	3.4724	3.8879	2.6793	2.4700	1.7683	3.9199	4.3257	4.9335	2.3706	2.5574		4.3074	3.8175
H17	2.1813	3.8131	2.1787	3.4369	1.0981	3.0178	3.0461	4.6728	2.6798	3.7599	1.7693	3.9191	2.3706	4.3937	2.3689	4.3074		2.8089
H18	2.1585	2.1869	2.8195	3.0425	2.6993	1.0989	3.0589	3.0460	3.8891	3.7563	3.7597	1.7683	2.5574	2.3689	2.4696	3.8175	2.8089

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.691	C1	C5	H11	109.406
C1	C5	H17	109.606	C1	C6	C3	66.208
C1	C6	H12	110.758	C1	C6	H18	108.720
C2	C4	C3	110.072	C2	C4	H10	109.988
C2	C4	H16	110.011	C2	C5	H11	126.370
C2	C5	H17	126.283	C3	C4	H10	108.730
C3	C4	H16	110.752	C3	C6	H12	171.185
C3	C6	H18	81.527	C4	C2	C5	55.691
C4	C2	H8	109.406	C4	C2	H14	109.606
C4	C3	C6	66.208	C4	C3	H9	110.758
C4	C3	H15	108.720	C5	C1	C6	110.072
C5	C1	H7	109.988	C5	C1	H13	110.011
C5	C2	H8	126.370	C5	C2	H14	126.283
C6	C1	H7	108.730	C6	C1	H13	110.752
C6	C3	H9	171.185	C6	C3	H15	81.527
H7	C1	H13	107.234	H8	C2	H14	107.347
H9	C3	H15	107.230	H10	C4	H16	107.234
H11	C5	H17	107.347	H12	C6	H18	107.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.424
2	C	-0.406
3	C	-0.424
4	C	-0.424
5	C	-0.406
6	C	-0.424
7	H	0.209
8	H	0.209
9	H	0.210
10	H	0.209
11	H	0.209
12	H	0.210
13	H	0.210
14	H	0.209
15	H	0.209
16	H	0.210
17	H	0.209
18	H	0.209

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	-39.605	0.000	0.000
y	0.000	-39.895	0.000
z	0.000	0.000	-39.308

Traceless
	x	y	z
x	-0.004	0.000	0.000
y	0.000	-0.438	0.000
z	0.000	0.000	0.442

Polar
3z²-r²	0.885
x²-y²	0.289
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	8.816	0.000	0.000
y	0.000	8.853	0.000
z	0.000	0.000	7.897

<r²> (average value of r²) Å²

<r²>	164.035
(<r²>)^1/2	12.808

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)