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/CEP-121G

	hartrees
Energy at 0K	-41.085558
Energy at 298.15K	-41.100067
Nuclear repulsion energy	141.781424

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3024	2947	0.00
2	A_1g	2968	2892	0.00
3	A_1g	1529	1490	0.00
4	A_1g	1188	1157	0.00
5	A_1g	789	769	0.00
6	A_1g	368	359	0.00
7	A_1u	1367	1332	0.00
8	A_1u	1131	1102	0.00
9	A_1u	1104	1076	0.00
10	A_2g	1362	1327	0.00
11	A_2g	1073	1045	0.00
12	A_2u	3038	2960	244.78
13	A_2u	2964	2888	85.37
14	A_2u	1519	1480	15.76
15	A_2u	1038	1012	2.59
16	A_2u	522	509	0.67
17	E_g	3024	2947	0.00
17	E_g	3024	2947	0.00
18	E_g	2963	2888	0.00
18	E_g	2963	2888	0.00
19	E_g	1507	1469	0.00
19	E_g	1507	1469	0.00
20	E_g	1372	1337	0.00
20	E_g	1372	1337	0.00
21	E_g	1286	1253	0.00
21	E_g	1286	1253	0.00
22	E_g	1045	1018	0.00
22	E_g	1045	1018	0.00
23	E_g	797	776	0.00
23	E_g	797	776	0.00
24	E_g	422	411	0.00
24	E_g	422	411	0.00
25	E_u	3017	2940	170.13
25	E_u	3017	2940	170.13
26	E_u	2962	2887	53.17
26	E_u	2962	2887	53.17
27	E_u	1510	1472	7.51
27	E_u	1510	1472	7.51
28	E_u	1386	1351	0.82
28	E_u	1386	1351	0.82
29	E_u	1285	1252	2.26
29	E_u	1285	1252	2.26
30	E_u	919	896	3.46
30	E_u	919	896	3.46
31	E_u	858	836	2.79
31	E_u	858	836	2.79
32	E_u	222	216	0.02
32	E_u	222	216	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37067.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 36122.7 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/CEP-121G

A	B	C
0.13986	0.13986	0.07971

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.484	0.233
C2	-1.285	0.742	0.233
C3	1.285	0.742	0.233
C4	0.000	1.484	-0.233
C5	-1.285	-0.742	-0.233
C6	1.285	-0.742	-0.233
H7	0.000	-1.553	1.334
H8	-1.345	0.776	1.334
H9	1.345	0.776	1.334
H10	0.000	1.553	-1.334
H11	-1.345	-0.776	-1.334
H12	1.345	-0.776	-1.334
H13	0.000	-2.517	-0.148
H14	-2.180	1.259	-0.148
H15	2.180	1.259	-0.148
H16	0.000	2.517	0.148
H17	-2.180	-1.259	0.148
H18	2.180	-1.259	0.148

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5707	2.5707	3.0046	1.5554	1.5554	1.1033	2.8515	2.8515	3.4170	2.1823	2.1823	1.1006	3.5240	3.5240	4.0022	2.1931	2.1931
C2	2.5707		2.5707	1.5554	1.5554	3.0046	2.8515	1.1033	2.8515	2.1823	2.1823	3.4170	3.5240	1.1006	3.5240	2.1931	2.1931	4.0022
C3	2.5707	2.5707		1.5554	3.0046	1.5554	2.8515	2.8515	1.1033	2.1823	3.4170	2.1823	3.5240	3.5240	1.1006	2.1931	4.0022	2.1931
C4	3.0046	1.5554	1.5554		2.5707	2.5707	3.4170	2.1823	2.1823	1.1033	2.8515	2.8515	4.0022	2.1931	2.1931	1.1006	3.5240	3.5240
C5	1.5554	1.5554	3.0046	2.5707		2.5707	2.1823	2.1823	3.4170	2.8515	1.1033	2.8515	2.1931	2.1931	4.0022	3.5240	1.1006	3.5240
C6	1.5554	3.0046	1.5554	2.5707	2.5707		2.1823	3.4170	2.1823	2.8515	2.8515	1.1033	2.1931	4.0022	2.1931	3.5240	3.5240	1.1006
H7	1.1033	2.8515	2.8515	3.4170	2.1823	2.1823		2.6894	2.6894	4.0938	3.0864	3.0864	1.7675	3.8534	3.8534	4.2391	2.4991	2.4991
H8	2.8515	1.1033	2.8515	2.1823	2.1823	3.4170	2.6894		2.6894	3.0864	3.0864	4.0938	3.8534	1.7675	3.8534	2.4991	2.4991	4.2391
H9	2.8515	2.8515	1.1033	2.1823	3.4170	2.1823	2.6894	2.6894		3.0864	4.0938	3.0864	3.8534	3.8534	1.7675	2.4991	4.2391	2.4991
H10	3.4170	2.1823	2.1823	1.1033	2.8515	2.8515	4.0938	3.0864	3.0864		2.6894	2.6894	4.2391	2.4991	2.4991	1.7675	3.8534	3.8534
H11	2.1823	2.1823	3.4170	2.8515	1.1033	2.8515	3.0864	3.0864	4.0938	2.6894		2.6894	2.4991	2.4991	4.2391	3.8534	1.7675	3.8534
H12	2.1823	3.4170	2.1823	2.8515	2.8515	1.1033	3.0864	4.0938	3.0864	2.6894	2.6894		2.4991	4.2391	2.4991	3.8534	3.8534	1.7675
H13	1.1006	3.5240	3.5240	4.0022	2.1931	2.1931	1.7675	3.8534	3.8534	4.2391	2.4991	2.4991		4.3597	4.3597	5.0428	2.5343	2.5343
H14	3.5240	1.1006	3.5240	2.1931	2.1931	4.0022	3.8534	1.7675	3.8534	2.4991	2.4991	4.2391	4.3597		4.3597	2.5343	2.5343	5.0428
H15	3.5240	3.5240	1.1006	2.1931	4.0022	2.1931	3.8534	3.8534	1.7675	2.4991	4.2391	2.4991	4.3597	4.3597		2.5343	5.0428	2.5343
H16	4.0022	2.1931	2.1931	1.1006	3.5240	3.5240	4.2391	2.4991	2.4991	1.7675	3.8534	3.8534	5.0428	2.5343	2.5343		4.3597	4.3597
H17	2.1931	2.1931	4.0022	3.5240	1.1006	3.5240	2.4991	2.4991	4.2391	3.8534	1.7675	3.8534	2.5343	2.5343	5.0428	4.3597		4.3597
H18	2.1931	4.0022	2.1931	3.5240	3.5240	1.1006	2.4991	4.2391	2.4991	3.8534	3.8534	1.7675	2.5343	5.0428	2.5343	4.3597	4.3597

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.460	C1	C5	H11	109.153
C1	C5	H17	110.150	C1	C6	C3	111.460
C1	C6	H12	109.153	C1	C6	H18	110.150
C2	C4	C3	111.460	C2	C4	H10	109.153
C2	C4	H16	110.150	C2	C5	H11	109.153
C2	C5	H17	110.150	C3	C4	H10	109.153
C3	C4	H16	110.150	C3	C6	H12	109.153
C3	C6	H18	110.150	C4	C2	C5	111.460
C4	C2	H8	109.153	C4	C2	H14	110.150
C4	C3	C6	111.460	C4	C3	H9	109.153
C4	C3	H15	110.150	C5	C1	C6	111.460
C5	C1	H7	109.153	C5	C1	H13	110.150
C5	C2	H8	109.153	C5	C2	H14	110.150
C6	C1	H7	109.153	C6	C1	H13	110.150
C6	C3	H9	109.153	C6	C3	H15	110.150
H7	C1	H13	106.644	H8	C2	H14	106.644
H9	C3	H15	106.644	H10	C4	H16	106.644
H11	C5	H17	106.644	H12	C6	H18	106.644

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.244
2	C	-0.244
3	C	-0.244
4	C	-0.244
5	C	-0.244
6	C	-0.244
7	H	0.115
8	H	0.115
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.129
14	H	0.129
15	H	0.129
16	H	0.129
17	H	0.129
18	H	0.129

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	-40.834	0.000	0.000
y	0.000	-40.834	0.000
z	0.000	0.000	-40.192

Traceless
	x	y	z
x	-0.321	0.000	0.000
y	0.000	-0.321	0.000
z	0.000	0.000	0.642

Polar
3z²-r²	1.283
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	10.448	0.000	0.000
y	0.000	10.449	-0.000
z	0.000	-0.000	9.349

<r²> (average value of r²) Å²

<r²>	142.820
(<r²>)^1/2	11.951

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-41.076158
Energy at 298.15K	-41.090421
Nuclear repulsion energy	141.853638

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	2974	205.93
2	A	3034	2956	0.00
3	A	3011	2934	11.82
4	A	2991	2915	0.00
5	A	2979	2903	74.49
6	A	2972	2896	0.00
7	A	1542	1502	0.00
8	A	1531	1492	12.30
9	A	1515	1476	0.00
10	A	1374	1339	0.00
11	A	1359	1324	0.03
12	A	1347	1313	0.14
13	A	1293	1260	0.00
14	A	1263	1231	0.00
15	A	1256	1224	0.44
16	A	1064	1037	0.74
17	A	1036	1010	0.00
18	A	942	918	0.00
19	A	909	886	0.01
20	A	792	771	0.00
21	A	781	761	3.00
22	A	462	450	0.00
23	A	426	415	0.38
24	A	267	261	0.00
25	A	95	92	0.04
26	B	3039	2962	103.31
27	B	3029	2952	91.26
28	B	3014	2938	79.44
29	B	2988	2911	111.52
30	B	2969	2894	45.10
31	B	2968	2893	21.59
32	B	1526	1487	6.98
33	B	1522	1483	5.23
34	B	1516	1477	0.22
35	B	1383	1348	0.75
36	B	1383	1348	1.01
37	B	1366	1331	1.03
38	B	1304	1271	1.70
39	B	1177	1147	2.64
40	B	1158	1129	0.10
41	B	1111	1083	0.00
42	B	1106	1078	0.01
43	B	1015	989	1.91
44	B	862	840	3.22
45	B	854	832	2.29
46	B	770	751	1.75
47	B	561	546	0.78
48	B	236	230	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37073.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 36127.7 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/CEP-121G

A	B	C
0.14272	0.13520	0.08221

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.241	-0.674	-0.387
C2	0.000	1.547	-0.000
C3	-1.241	-0.673	0.387
C4	-1.241	0.674	-0.387
C5	-0.000	-1.547	-0.000
C6	1.241	0.673	0.387
H7	1.229	-0.463	-1.468
H8	0.257	2.206	-0.843
H9	-2.169	-1.230	0.191
H10	-1.229	0.463	-1.468
H11	-0.257	-2.206	-0.843
H12	2.169	1.230	0.191
H13	2.169	-1.231	-0.191
H14	-0.257	2.207	0.843
H15	-1.229	-0.463	1.468
H16	-2.169	1.231	-0.191
H17	0.257	-2.207	0.843
H18	1.229	0.463	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		2.5730	2.5997	2.8241	1.5661	1.5533	1.1016	3.0774	3.5032	2.9264	2.1916	2.1956	1.0997	3.4716	3.0959	3.9105	2.1976	2.1752
C2	2.5730		2.5730	1.5661	3.0940	1.5661	2.7760	1.1007	3.5293	2.2001	3.8555	2.2002	3.5292	1.1007	2.7760	2.2003	3.8557	2.2001
C3	2.5997	2.5730		1.5533	1.5661	2.8240	3.0961	3.4715	1.0997	2.1752	2.1976	3.9104	3.5031	3.0776	1.1016	2.1956	2.1916	2.9261
C4	2.8241	1.5661	1.5533		2.5730	2.5997	2.9264	2.1916	2.1956	1.1016	3.0774	3.5032	3.9105	2.1976	2.1752	1.0997	3.4716	3.0959
C5	1.5661	3.0940	1.5661	2.5730		2.5730	2.2001	3.8555	2.2002	2.7760	1.1007	3.5293	2.2003	3.8557	2.2001	3.5292	1.1007	2.7760
C6	1.5533	1.5661	2.8240	2.5997	2.5730		2.1752	2.1976	3.9104	3.0961	3.4715	1.0997	2.1956	2.1916	2.9261	3.5031	3.0776	1.1016
H7	1.1016	2.7760	3.0961	2.9264	2.2001	2.1752		2.9089	3.8588	2.6273	2.3748	2.5505	1.7611	3.8310	3.8291	4.0058	3.0534	3.0785
H8	3.0774	1.1007	3.4715	2.1916	3.8555	2.1976	2.9089		4.3324	2.3748	4.4428	2.3826	3.9864	1.7624	3.8309	2.6952	4.7241	3.0534
H9	3.5032	3.5293	1.0997	2.1956	2.2002	3.9104	3.8588	4.3324		2.5505	2.3826	4.9873	4.3547	3.9866	1.7611	2.4906	2.6950	4.0055
H10	2.9264	2.2001	2.1752	1.1016	2.7760	3.0961	2.6273	2.3748	2.5505		2.9089	3.8588	4.0058	3.0534	3.0785	1.7611	3.8310	3.8291
H11	2.1916	3.8555	2.1976	3.0774	1.1007	3.4715	2.3748	4.4428	2.3826	2.9089		4.3324	2.6952	4.7241	3.0534	3.9864	1.7624	3.8309
H12	2.1956	2.2002	3.9104	3.5032	3.5293	1.0997	2.5505	2.3826	4.9873	3.8588	4.3324		2.4906	2.6950	4.0055	4.3547	3.9866	1.7611
H13	1.0997	3.5292	3.5031	3.9105	2.2003	2.1956	1.7611	3.9864	4.3547	4.0058	2.6952	2.4906		4.3324	3.8585	4.9874	2.3825	2.5504
H14	3.4716	1.1007	3.0776	2.1976	3.8557	2.1916	3.8310	1.7624	3.9866	3.0534	4.7241	2.6950	4.3324		2.9092	2.3825	4.4433	2.3748
H15	3.0959	2.7760	1.1016	2.1752	2.2001	2.9261	3.8291	3.8309	1.7611	3.0785	3.0534	4.0055	3.8585	2.9092		2.5504	2.3748	2.6268
H16	3.9105	2.2003	2.1956	1.0997	3.5292	3.5031	4.0058	2.6952	2.4906	1.7611	3.9864	4.3547	4.9874	2.3825	2.5504		4.3324	3.8585
H17	2.1976	3.8557	2.1916	3.4716	1.1007	3.0776	3.0534	4.7241	2.6950	3.8310	1.7624	3.9866	2.3825	4.4433	2.3748	4.3324		2.9092
H18	2.1752	2.2001	2.9261	3.0959	2.7760	1.1016	3.0785	3.0534	4.0055	3.8291	3.8309	1.7611	2.5504	2.3748	2.6268	3.8585	2.9092

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.100	C1	C5	H11	109.293
C1	C5	H17	109.756	C1	C6	C3	65.565
C1	C6	H12	110.538	C1	C6	H18	108.844
C2	C4	C3	111.149	C2	C4	H10	109.896
C2	C4	H16	110.020	C2	C5	H11	126.804
C2	C5	H17	126.822	C3	C4	H10	108.845
C3	C4	H16	110.538	C3	C6	H12	169.482
C3	C6	H18	84.223	C4	C2	C5	56.100
C4	C2	H8	109.293	C4	C2	H14	109.756
C4	C3	C6	65.565	C4	C3	H9	110.538
C4	C3	H15	108.844	C5	C1	C6	111.149
C5	C1	H7	109.896	C5	C1	H13	110.020
C5	C2	H8	126.804	C5	C2	H14	126.822
C6	C1	H7	108.845	C6	C1	H13	110.538
C6	C3	H9	169.482	C6	C3	H15	84.223
H7	C1	H13	106.268	H8	C2	H14	106.374
H9	C3	H15	106.267	H10	C4	H16	106.268
H11	C5	H17	106.374	H12	C6	H18	106.267

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.234
2	C	-0.280
3	C	-0.234
4	C	-0.234
5	C	-0.280
6	C	-0.234
7	H	0.120
8	H	0.126
9	H	0.128
10	H	0.120
11	H	0.126
12	H	0.128
13	H	0.128
14	H	0.126
15	H	0.120
16	H	0.128
17	H	0.126
18	H	0.120

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	-40.671	-0.000	0.000
y	-0.000	-40.885	0.000
z	0.000	0.000	-40.058

Traceless
	x	y	z
x	-0.200	-0.000	0.000
y	-0.000	-0.520	0.000
z	0.000	0.000	0.720

Polar
3z²-r²	1.439
x²-y²	0.213
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	10.245	0.000	0.000
y	0.000	10.371	0.000
z	0.000	0.000	9.234

<r²> (average value of r²) Å²

<r²>	141.880
(<r²>)^1/2	11.911

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)