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 PBEPBE/6-311G**

	hartrees
Energy at 0K	-235.596272
Energy at 298.15K	-235.610600
Nuclear repulsion energy	254.644257

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2995	2967	0.00
2	A_1g	2937	2910	0.00
3	A_1g	1454	1441	0.00
4	A_1g	1137	1127	0.00
5	A_1g	793	786	0.00
6	A_1g	368	364	0.00
7	A_1u	1323	1311	0.00
8	A_1u	1091	1081	0.00
9	A_1u	1080	1071	0.00
10	A_2g	1296	1284	0.00
11	A_2g	1039	1029	0.00
12	A_2u	3001	2974	132.13
13	A_2u	2947	2920	83.05
14	A_2u	1440	1427	18.02
15	A_2u	1009	1000	2.39
16	A_2u	500	496	0.75
17	E_g	2994	2967	0.00
17	E_g	2994	2967	0.00
18	E_g	2944	2917	0.00
18	E_g	2944	2917	0.00
19	E_g	1428	1415	0.00
19	E_g	1428	1415	0.00
20	E_g	1328	1316	0.00
20	E_g	1328	1316	0.00
21	E_g	1253	1242	0.00
21	E_g	1253	1242	0.00
22	E_g	1018	1009	0.00
22	E_g	1018	1009	0.00
23	E_g	763	756	0.00
23	E_g	763	756	0.00
24	E_g	412	408	0.00
24	E_g	412	408	0.00
25	E_u	2992	2964	110.22
25	E_u	2992	2964	110.22
26	E_u	2936	2910	29.72
26	E_u	2936	2910	29.72
27	E_u	1432	1419	6.99
27	E_u	1432	1419	6.98
28	E_u	1334	1321	0.11
28	E_u	1334	1321	0.11
29	E_u	1244	1232	1.75
29	E_u	1244	1232	1.75
30	E_u	884	876	1.79
30	E_u	884	876	1.79
31	E_u	852	844	2.92
31	E_u	852	844	2.92
32	E_u	222	220	0.01
32	E_u	222	220	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36239.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35910.0 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 PBEPBE/6-311G**

A	B	C
0.14261	0.14261	0.08143

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.467	0.230
C2	-1.270	0.733	0.230
C3	1.270	0.733	0.230
C4	0.000	1.467	-0.230
C5	-1.270	-0.733	-0.230
C6	1.270	-0.733	-0.230
H7	0.000	-1.532	1.334
H8	-1.327	0.766	1.334
H9	1.327	0.766	1.334
H10	0.000	1.532	-1.334
H11	-1.327	-0.766	-1.334
H12	1.327	-0.766	-1.334
H13	0.000	-2.504	-0.144
H14	-2.169	1.252	-0.144
H15	2.169	1.252	-0.144
H16	0.000	2.504	0.144
H17	-2.169	-1.252	0.144
H18	2.169	-1.252	0.144

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5406	2.5406	2.9693	1.5371	1.5371	1.1064	2.8225	2.8225	3.3823	2.1674	2.1674	1.1029	3.4981	3.4981	3.9721	2.1811	2.1811
C2	2.5406		2.5406	1.5371	1.5371	2.9693	2.8225	1.1064	2.8225	2.1674	2.1674	3.3823	3.4981	1.1029	3.4981	2.1811	2.1811	3.9721
C3	2.5406	2.5406		1.5371	2.9693	1.5371	2.8225	2.8225	1.1064	2.1674	3.3823	2.1674	3.4981	3.4981	1.1029	2.1811	3.9721	2.1811
C4	2.9693	1.5371	1.5371		2.5406	2.5406	3.3823	2.1674	2.1674	1.1064	2.8225	2.8225	3.9721	2.1811	2.1811	1.1029	3.4981	3.4981
C5	1.5371	1.5371	2.9693	2.5406		2.5406	2.1674	2.1674	3.3823	2.8225	1.1064	2.8225	2.1811	2.1811	3.9721	3.4981	1.1029	3.4981
C6	1.5371	2.9693	1.5371	2.5406	2.5406		2.1674	3.3823	2.1674	2.8225	2.8225	1.1064	2.1811	3.9721	2.1811	3.4981	3.4981	1.1029
H7	1.1064	2.8225	2.8225	3.3823	2.1674	2.1674		2.6540	2.6540	4.0634	3.0770	3.0770	1.7694	3.8266	3.8266	4.2084	2.4897	2.4897
H8	2.8225	1.1064	2.8225	2.1674	2.1674	3.3823	2.6540		2.6540	3.0770	3.0770	4.0634	3.8266	1.7694	3.8266	2.4897	2.4897	4.2084
H9	2.8225	2.8225	1.1064	2.1674	3.3823	2.1674	2.6540	2.6540		3.0770	4.0634	3.0770	3.8266	3.8266	1.7694	2.4897	4.2084	2.4897
H10	3.3823	2.1674	2.1674	1.1064	2.8225	2.8225	4.0634	3.0770	3.0770		2.6540	2.6540	4.2084	2.4897	2.4897	1.7694	3.8266	3.8266
H11	2.1674	2.1674	3.3823	2.8225	1.1064	2.8225	3.0770	3.0770	4.0634	2.6540		2.6540	2.4897	2.4897	4.2084	3.8266	1.7694	3.8266
H12	2.1674	3.3823	2.1674	2.8225	2.8225	1.1064	3.0770	4.0634	3.0770	2.6540	2.6540		2.4897	4.2084	2.4897	3.8266	3.8266	1.7694
H13	1.1029	3.4981	3.4981	3.9721	2.1811	2.1811	1.7694	3.8266	3.8266	4.2084	2.4897	2.4897		4.3377	4.3377	5.0171	2.5210	2.5210
H14	3.4981	1.1029	3.4981	2.1811	2.1811	3.9721	3.8266	1.7694	3.8266	2.4897	2.4897	4.2084	4.3377		4.3377	2.5210	2.5210	5.0171
H15	3.4981	3.4981	1.1029	2.1811	3.9721	2.1811	3.8266	3.8266	1.7694	2.4897	4.2084	2.4897	4.3377	4.3377		2.5210	5.0171	2.5210
H16	3.9721	2.1811	2.1811	1.1029	3.4981	3.4981	4.2084	2.4897	2.4897	1.7694	3.8266	3.8266	5.0171	2.5210	2.5210		4.3377	4.3377
H17	2.1811	2.1811	3.9721	3.4981	1.1029	3.4981	2.4897	2.4897	4.2084	3.8266	1.7694	3.8266	2.5210	2.5210	5.0171	4.3377		4.3377
H18	2.1811	3.9721	2.1811	3.4981	3.4981	1.1029	2.4897	4.2084	2.4897	3.8266	3.8266	1.7694	2.5210	5.0171	2.5210	4.3377	4.3377

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.467	C1	C5	H11	109.065
C1	C5	H17	110.336	C1	C6	C3	111.467
C1	C6	H12	109.065	C1	C6	H18	110.336
C2	C4	C3	111.467	C2	C4	H10	109.065
C2	C4	H16	110.336	C2	C5	H11	109.064
C2	C5	H17	110.336	C3	C4	H10	109.065
C3	C4	H16	110.336	C3	C6	H12	109.064
C3	C6	H18	110.336	C4	C2	C5	111.467
C4	C2	H8	109.065	C4	C2	H14	110.336
C4	C3	C6	111.467	C4	C3	H9	109.065
C4	C3	H15	110.336	C5	C1	C6	111.467
C5	C1	H7	109.065	C5	C1	H13	110.336
C5	C2	H8	109.064	C5	C2	H14	110.336
C6	C1	H7	109.065	C6	C1	H13	110.336
C6	C3	H9	109.064	C6	C3	H15	110.336
H7	C1	H13	106.428	H8	C2	H14	106.428
H9	C3	H15	106.428	H10	C4	H16	106.428
H11	C5	H17	106.428	H12	C6	H18	106.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	C	-0.240
3	C	-0.240
4	C	-0.240
5	C	-0.240
6	C	-0.240
7	H	0.118
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.118
12	H	0.118
13	H	0.121
14	H	0.121
15	H	0.121
16	H	0.121
17	H	0.121
18	H	0.121

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	-40.639	0.000	0.000
y	0.000	-40.639	0.000
z	0.000	0.000	-40.233

Traceless
	x	y	z
x	-0.203	0.000	0.000
y	0.000	-0.203	0.000
z	0.000	0.000	0.405

Polar
3z²-r²	0.811
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	10.668	0.000	0.000
y	0.000	10.668	0.000
z	0.000	0.000	9.357

<r²> (average value of r²) Å²

<r²>	167.175
(<r²>)^1/2	12.930

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-235.586332
Energy at 298.15K	-235.600425
Nuclear repulsion energy	254.850352

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3018	2990	108.58
2	A	3007	2980	0.00
3	A	2989	2962	15.29
4	A	2964	2937	0.00
5	A	2960	2933	60.81
6	A	2954	2927	0.00
7	A	1468	1454	0.00
8	A	1453	1440	13.24
9	A	1435	1422	0.00
10	A	1328	1316	0.00
11	A	1303	1292	0.00
12	A	1288	1276	0.36
13	A	1256	1245	0.00
14	A	1227	1216	0.00
15	A	1216	1205	0.27
16	A	1033	1024	0.46
17	A	1009	1000	0.00
18	A	910	902	0.00
19	A	872	864	0.01
20	A	795	788	0.00
21	A	755	748	2.53
22	A	453	449	0.00
23	A	416	412	0.40
24	A	265	263	0.00
25	A	98	97	0.05
26	B	3011	2984	71.83
27	B	3002	2975	62.32
28	B	2992	2965	39.42
29	B	2965	2938	70.41
30	B	2955	2928	8.59
31	B	2943	2917	22.87
32	B	1450	1436	6.30
33	B	1443	1430	4.80
34	B	1436	1423	0.11
35	B	1329	1317	0.00
36	B	1327	1315	0.52
37	B	1323	1311	0.79
38	B	1269	1257	1.60
39	B	1132	1122	1.71
40	B	1110	1099	0.24
41	B	1080	1070	0.01
42	B	1079	1069	0.00
43	B	984	975	1.53
44	B	857	849	2.36
45	B	847	840	1.62
46	B	742	735	1.69
47	B	535	530	0.68
48	B	238	236	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36260.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35930.0 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 PBEPBE/6-311G**

A	B	C
0.14553	0.13793	0.08416

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.225	-0.663	0.386
C2	0.000	1.528	-0.000
C3	1.225	-0.663	-0.386
C4	1.225	0.663	0.386
C5	-0.000	-1.528	-0.000
C6	-1.225	0.663	-0.386
H7	-1.205	-0.444	1.468
H8	-0.260	2.191	0.843
H9	2.158	-1.223	-0.206
H10	1.205	0.444	1.468
H11	0.260	-2.191	0.843
H12	-2.158	1.223	-0.206
H13	-2.158	-1.222	0.206
H14	0.260	2.190	-0.843
H15	1.205	-0.444	-1.468
H16	2.158	1.222	0.206
H17	-0.260	-2.190	-0.843
H18	-1.205	0.444	-1.468

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5405	2.5693	2.7868	1.5486	1.5350	1.1046	3.0474	3.4796	2.8817	2.1788	2.1855	1.1019	3.4440	3.0647	3.8773	2.1849	2.1601
C2	2.5405		2.5404	1.5486	3.0565	1.5486	2.7385	1.1031	3.5021	2.1869	3.8221	2.1889	3.5021	1.1031	2.7384	2.1889	3.8219	2.1869
C3	2.5693	2.5404		1.5350	1.5486	2.7868	3.0645	3.4441	1.1019	2.1601	2.1849	3.8774	3.4796	3.0472	1.1046	2.1855	2.1789	2.8819
C4	2.7868	1.5486	1.5350		2.5405	2.5693	2.8817	2.1788	2.1855	1.1046	3.0474	3.4796	3.8773	2.1849	2.1601	1.1019	3.4440	3.0647
C5	1.5486	3.0565	1.5486	2.5405		2.5404	2.1869	3.8221	2.1889	2.7385	1.1031	3.5021	2.1889	3.8219	2.1869	3.5021	1.1031	2.7384
C6	1.5350	1.5486	2.7868	2.5693	2.5404		2.1601	2.1849	3.8774	3.0645	3.4441	1.1019	2.1855	2.1789	2.8819	3.4796	3.0472	1.1046
H7	1.1046	2.7385	3.0645	2.8817	2.1869	2.1601		2.8685	3.8359	2.5681	2.3636	2.5476	1.7626	3.7988	3.7988	3.9594	3.0469	3.0683
H8	3.0474	1.1031	3.4441	2.1788	3.8221	2.1849	2.8685		4.3122	2.3636	4.4123	2.3745	3.9568	1.7641	3.7988	2.6810	4.6943	3.0469
H9	3.4796	3.5021	1.1019	2.1855	2.1889	3.8774	3.8359	4.3122		2.5476	2.3745	4.9598	4.3350	3.9566	1.7626	2.4795	2.6811	3.9597
H10	2.8817	2.1869	2.1601	1.1046	2.7385	3.0645	2.5681	2.3636	2.5476		2.8685	3.8359	3.9594	3.0469	3.0683	1.7626	3.7988	3.7988
H11	2.1788	3.8221	2.1849	3.0474	1.1031	3.4441	2.3636	4.4123	2.3745	2.8685		4.3122	2.6810	4.6943	3.0469	3.9568	1.7641	3.7988
H12	2.1855	2.1889	3.8774	3.4796	3.5021	1.1019	2.5476	2.3745	4.9598	3.8359	4.3122		2.4795	2.6811	3.9597	4.3350	3.9566	1.7626
H13	1.1019	3.5021	3.4796	3.8773	2.1889	2.1855	1.7626	3.9568	4.3350	3.9594	2.6810	2.4795		4.3121	3.8362	4.9598	2.3746	2.5475
H14	3.4440	1.1031	3.0472	2.1849	3.8219	2.1789	3.7988	1.7641	3.9566	3.0469	4.6943	2.6811	4.3121		2.8681	2.3746	4.4116	2.3635
H15	3.0647	2.7384	1.1046	2.1601	2.1869	2.8819	3.7988	3.7988	1.7626	3.0683	3.0469	3.9597	3.8362	2.8681		2.5475	2.3635	2.5686
H16	3.8773	2.1889	2.1855	1.1019	3.5021	3.4796	3.9594	2.6810	2.4795	1.7626	3.9568	4.3350	4.9598	2.3746	2.5475		4.3121	3.8362
H17	2.1849	3.8219	2.1789	3.4440	1.1031	3.0472	3.0469	4.6943	2.6811	3.7988	1.7641	3.9566	2.3746	4.4116	2.3635	4.3121		2.8681
H18	2.1601	2.1869	2.8819	3.0647	2.7384	1.1046	3.0683	3.0469	3.9597	3.7988	3.7988	1.7626	2.5475	2.3635	2.5686	3.8362	2.8681

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.053	C1	C5	H11	109.357
C1	C5	H17	109.826	C1	C6	C3	65.695
C1	C6	H12	110.888	C1	C6	H18	108.740
C2	C4	C3	110.942	C2	C4	H10	109.891
C2	C4	H16	110.212	C2	C5	H11	126.914
C2	C5	H17	126.893	C3	C4	H10	108.743
C3	C4	H16	110.887	C3	C6	H12	170.276
C3	C6	H18	83.647	C4	C2	C5	56.053
C4	C2	H8	109.357	C4	C2	H14	109.826
C4	C3	C6	65.695	C4	C3	H9	110.888
C4	C3	H15	108.740	C5	C1	C6	110.942
C5	C1	H7	109.891	C5	C1	H13	110.212
C5	C2	H8	126.914	C5	C2	H14	126.893
C6	C1	H7	108.743	C6	C1	H13	110.887
C6	C3	H9	170.276	C6	C3	H15	83.647
H7	C1	H13	106.036	H8	C2	H14	106.194
H9	C3	H15	106.034	H10	C4	H16	106.036
H11	C5	H17	106.194	H12	C6	H18	106.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.266
2	C	-0.213
3	C	-0.266
4	C	-0.266
5	C	-0.213
6	C	-0.266
7	H	0.126
8	H	0.123
9	H	0.124
10	H	0.126
11	H	0.123
12	H	0.124
13	H	0.124
14	H	0.123
15	H	0.126
16	H	0.124
17	H	0.123
18	H	0.126

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	-40.463	0.000	0.000
y	0.000	-40.795	0.000
z	0.000	0.000	-40.088

Traceless
	x	y	z
x	-0.021	0.000	0.000
y	0.000	-0.520	0.000
z	0.000	0.000	0.541

Polar
3z²-r²	1.081
x²-y²	0.333
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	10.432	0.000	0.000
y	0.000	10.594	0.000
z	0.000	0.000	9.245

<r²> (average value of r²) Å²

<r²>	165.759
(<r²>)^1/2	12.875

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: PBEPBE/6-311G**

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: PBEPBE/6-311G**

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)