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/cc-pVDZ

	hartrees
Energy at 0K	-235.885811
Energy at 298.15K	-235.900340
Nuclear repulsion energy	254.721425

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3057	2965	0.00
2	A_1g	3003	2912	0.00
3	A_1g	1483	1439	0.00
4	A_1g	1174	1139	0.00
5	A_1g	810	785	0.00
6	A_1g	383	372	0.00
7	A_1u	1370	1329	0.00
8	A_1u	1127	1093	0.00
9	A_1u	1108	1075	0.00
10	A_2g	1335	1295	0.00
11	A_2g	1067	1035	0.00
12	A_2u	3062	2971	141.09
13	A_2u	3008	2917	79.05
14	A_2u	1463	1419	10.80
15	A_2u	1041	1009	1.75
16	A_2u	522	507	0.78
17	E_g	3055	2963	0.00
17	E_g	3055	2963	0.00
18	E_g	3005	2915	0.00
18	E_g	3005	2915	0.00
19	E_g	1452	1409	0.00
19	E_g	1452	1409	0.00
20	E_g	1375	1334	0.00
20	E_g	1375	1334	0.00
21	E_g	1286	1248	0.00
21	E_g	1286	1248	0.00
22	E_g	1043	1012	0.00
22	E_g	1043	1012	0.00
23	E_g	791	768	0.00
23	E_g	791	768	0.00
24	E_g	429	416	0.00
24	E_g	429	416	0.00
25	E_u	3053	2961	117.69
25	E_u	3053	2961	117.69
26	E_u	3000	2910	27.68
26	E_u	3000	2910	27.68
27	E_u	1460	1417	3.56
27	E_u	1460	1417	3.56
28	E_u	1377	1336	2.34
28	E_u	1377	1336	2.34
29	E_u	1277	1239	2.80
29	E_u	1277	1239	2.80
30	E_u	914	886	1.12
30	E_u	914	886	1.12
31	E_u	872	846	1.36
31	E_u	872	846	1.36
32	E_u	232	225	0.00
32	E_u	232	225	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37127.3 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 36013.5 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/cc-pVDZ

A	B	C
0.14273	0.14273	0.08148

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.466	0.229
C2	-1.270	0.733	0.229
C3	1.270	0.733	0.229
C4	0.000	1.466	-0.229
C5	-1.270	-0.733	-0.229
C6	1.270	-0.733	-0.229
H7	0.000	-1.535	1.334
H8	-1.329	0.768	1.334
H9	1.329	0.768	1.334
H10	0.000	1.535	-1.334
H11	-1.329	-0.768	-1.334
H12	1.329	-0.768	-1.334
H13	0.000	-2.503	-0.147
H14	-2.168	1.252	-0.147
H15	2.168	1.252	-0.147
H16	0.000	2.503	0.147
H17	-2.168	-1.252	0.147
H18	2.168	-1.252	0.147

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5393	2.5393	2.9677	1.5359	1.5359	1.1069	2.8243	2.8243	3.3836	2.1673	2.1673	1.1035	3.4969	3.4969	3.9703	2.1801	2.1801
C2	2.5393		2.5393	1.5359	1.5359	2.9677	2.8243	1.1069	2.8243	2.1673	2.1673	3.3836	3.4969	1.1035	3.4969	2.1801	2.1801	3.9703
C3	2.5393	2.5393		1.5359	2.9677	1.5359	2.8243	2.8243	1.1069	2.1673	3.3836	2.1673	3.4969	3.4969	1.1035	2.1801	3.9703	2.1801
C4	2.9677	1.5359	1.5359		2.5393	2.5393	3.3836	2.1673	2.1673	1.1069	2.8243	2.8243	3.9703	2.1801	2.1801	1.1035	3.4969	3.4969
C5	1.5359	1.5359	2.9677	2.5393		2.5393	2.1673	2.1673	3.3836	2.8243	1.1069	2.8243	2.1801	2.1801	3.9703	3.4969	1.1035	3.4969
C6	1.5359	2.9677	1.5359	2.5393	2.5393		2.1673	3.3836	2.1673	2.8243	2.8243	1.1069	2.1801	3.9703	2.1801	3.4969	3.4969	1.1035
H7	1.1069	2.8243	2.8243	3.3836	2.1673	2.1673		2.6589	2.6589	4.0671	3.0775	3.0775	1.7693	3.8288	3.8288	4.2092	2.4877	2.4877
H8	2.8243	1.1069	2.8243	2.1673	2.1673	3.3836	2.6589		2.6589	3.0775	3.0775	4.0671	3.8288	1.7693	3.8288	2.4877	2.4877	4.2092
H9	2.8243	2.8243	1.1069	2.1673	3.3836	2.1673	2.6589	2.6589		3.0775	4.0671	3.0775	3.8288	3.8288	1.7693	2.4877	4.2092	2.4877
H10	3.3836	2.1673	2.1673	1.1069	2.8243	2.8243	4.0671	3.0775	3.0775		2.6589	2.6589	4.2092	2.4877	2.4877	1.7693	3.8288	3.8288
H11	2.1673	2.1673	3.3836	2.8243	1.1069	2.8243	3.0775	3.0775	4.0671	2.6589		2.6589	2.4877	2.4877	4.2092	3.8288	1.7693	3.8288
H12	2.1673	3.3836	2.1673	2.8243	2.8243	1.1069	3.0775	4.0671	3.0775	2.6589	2.6589		2.4877	4.2092	2.4877	3.8288	3.8288	1.7693
H13	1.1035	3.4969	3.4969	3.9703	2.1801	2.1801	1.7693	3.8288	3.8288	4.2092	2.4877	2.4877		4.3361	4.3361	5.0155	2.5207	2.5207
H14	3.4969	1.1035	3.4969	2.1801	2.1801	3.9703	3.8288	1.7693	3.8288	2.4877	2.4877	4.2092	4.3361		4.3361	2.5207	2.5207	5.0155
H15	3.4969	3.4969	1.1035	2.1801	3.9703	2.1801	3.8288	3.8288	1.7693	2.4877	4.2092	2.4877	4.3361	4.3361		2.5207	5.0155	2.5207
H16	3.9703	2.1801	2.1801	1.1035	3.4969	3.4969	4.2092	2.4877	2.4877	1.7693	3.8288	3.8288	5.0155	2.5207	2.5207		4.3361	4.3361
H17	2.1801	2.1801	3.9703	3.4969	1.1035	3.4969	2.4877	2.4877	4.2092	3.8288	1.7693	3.8288	2.5207	2.5207	5.0155	4.3361		4.3361
H18	2.1801	3.9703	2.1801	3.4969	3.4969	1.1035	2.4877	4.2092	2.4877	3.8288	3.8288	1.7693	2.5207	5.0155	2.5207	4.3361	4.3361

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.510	C1	C5	H11	109.107
C1	C5	H17	110.307	C1	C6	C3	111.510
C1	C6	H12	109.107	C1	C6	H18	110.307
C2	C4	C3	111.510	C2	C4	H10	109.107
C2	C4	H16	110.307	C2	C5	H11	109.107
C2	C5	H17	110.307	C3	C4	H10	109.107
C3	C4	H16	110.307	C3	C6	H12	109.107
C3	C6	H18	110.307	C4	C2	C5	111.510
C4	C2	H8	109.107	C4	C2	H14	110.307
C4	C3	C6	111.510	C4	C3	H9	109.107
C4	C3	H15	110.307	C5	C1	C6	111.510
C5	C1	H7	109.107	C5	C1	H13	110.307
C5	C2	H8	109.107	C5	C2	H14	110.307
C6	C1	H7	109.107	C6	C1	H13	110.307
C6	C3	H9	109.107	C6	C3	H15	110.307
H7	C1	H13	106.353	H8	C2	H14	106.353
H9	C3	H15	106.353	H10	C4	H16	106.353
H11	C5	H17	106.353	H12	C6	H18	106.353

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.006
2	C	0.006
3	C	0.006
4	C	0.006
5	C	0.006
6	C	0.006
7	H	0.001
8	H	0.001
9	H	0.001
10	H	0.001
11	H	0.001
12	H	0.001
13	H	-0.007
14	H	-0.007
15	H	-0.007
16	H	-0.007
17	H	-0.007
18	H	-0.007

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	-40.536	0.000	0.000
y	0.000	-40.536	0.000
z	0.000	0.000	-40.000

Traceless
	x	y	z
x	-0.268	0.000	0.000
y	0.000	-0.268	0.000
z	0.000	0.000	0.536

Polar
3z²-r²	1.072
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	10.136	0.000	0.000
y	0.000	10.136	0.000
z	0.000	0.000	8.913

<r²> (average value of r²) Å²

<r²>	167.015
(<r²>)^1/2	12.923

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-235.875214
Energy at 298.15K	-235.889482
Nuclear repulsion energy	254.780509

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	2986	118.99
2	A	3067	2975	0.00
3	A	3049	2958	12.84
4	A	3028	2937	0.13
5	A	3022	2931	57.44
6	A	3016	2925	0.41
7	A	1492	1447	0.11
8	A	1475	1431	7.05
9	A	1457	1413	0.03
10	A	1377	1335	0.00
11	A	1347	1307	0.02
12	A	1329	1289	0.30
13	A	1287	1248	0.00
14	A	1260	1222	0.00
15	A	1251	1214	0.21
16	A	1060	1028	0.24
17	A	1038	1006	0.00
18	A	937	909	0.00
19	A	899	872	0.00
20	A	809	785	0.00
21	A	774	751	2.44
22	A	468	454	0.00
23	A	428	416	0.46
24	A	275	267	0.00
25	A	109	106	0.06
26	B	3071	2979	73.60
27	B	3063	2971	64.45
28	B	3052	2961	44.37
29	B	3028	2937	68.29
30	B	3014	2924	11.14
31	B	3008	2917	21.26
32	B	1471	1427	3.05
33	B	1467	1423	2.04
34	B	1455	1412	0.04
35	B	1370	1329	3.55
36	B	1370	1329	3.70
37	B	1366	1325	0.27
38	B	1298	1259	1.22
39	B	1167	1132	1.79
40	B	1143	1109	0.03
41	B	1112	1079	0.00
42	B	1106	1073	0.11
43	B	1014	983	0.96
44	B	878	851	1.27
45	B	869	843	0.89
46	B	760	737	0.71
47	B	556	539	0.55
48	B	241	234	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37104.0 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 35990.9 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/cc-pVDZ

A	B	C
0.14536	0.13801	0.08395

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.396	0.019	0.381
C2	0.746	1.333	-0.000
C3	0.746	-1.180	-0.381
C4	1.396	-0.019	0.381
C5	-0.746	-1.333	-0.000
C6	-0.746	1.180	-0.381
H7	-1.282	0.198	1.466
H8	0.848	2.037	0.844
H9	1.285	-2.123	-0.190
H10	1.282	-0.198	1.466
H11	-0.848	-2.037	0.844
H12	-1.285	2.123	-0.190
H13	-2.482	-0.015	0.191
H14	1.292	1.787	-0.845
H15	0.840	-0.990	-1.465
H16	2.482	0.015	0.191
H17	-1.292	-1.787	-0.845
H18	-0.840	0.990	-1.465

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5420	2.5706	2.7923	1.5476	1.5340	1.1050	3.0532	3.4788	2.8975	2.1769	2.1835	1.1025	3.4436	3.0706	3.8822	2.1850	2.1594
C2	2.5420		2.5419	1.5476	3.0552	1.5476	2.7481	1.1036	3.5030	2.1865	3.8221	2.1877	3.5030	1.1036	2.7478	2.1877	3.8212	2.1865
C3	2.5706	2.5419		1.5340	1.5476	2.7927	3.0699	3.4438	1.1025	2.1595	2.1851	3.8826	3.4790	3.0523	1.1050	2.1834	2.1769	2.8985
C4	2.7923	1.5476	1.5340		2.5420	2.5706	2.8975	2.1769	2.1835	1.1050	3.0532	3.4788	3.8822	2.1850	2.1594	1.1025	3.4436	3.0706
C5	1.5476	3.0552	1.5476	2.5420		2.5419	2.1865	3.8221	2.1877	2.7481	1.1036	3.5030	2.1877	3.8212	2.1865	3.5030	1.1036	2.7478
C6	1.5340	1.5476	2.7927	2.5706	2.5419		2.1595	2.1851	3.8826	3.0699	3.4438	1.1025	2.1834	2.1769	2.8985	3.4790	3.0523	1.1050
H7	1.1050	2.7481	3.0699	2.8975	2.1865	2.1595		2.8820	3.8367	2.5947	2.3600	2.5395	1.7631	3.8070	3.8088	3.9779	3.0462	3.0684
H8	3.0532	1.1036	3.4438	2.1769	3.8221	2.1851	2.8820		4.3087	2.3600	4.4125	2.3719	3.9649	1.7641	3.8068	2.6801	4.6960	3.0459
H9	3.4788	3.5030	1.1025	2.1835	2.1877	3.8826	3.8367	4.3087		2.5395	2.3719	4.9634	4.3333	3.9642	1.7631	2.4794	2.6806	3.9790
H10	2.8975	2.1865	2.1595	1.1050	2.7481	3.0699	2.5947	2.3600	2.5395		2.8820	3.8367	3.9779	3.0462	3.0684	1.7631	3.8070	3.8088
H11	2.1769	3.8221	2.1851	3.0532	1.1036	3.4438	2.3600	4.4125	2.3719	2.8820		4.3087	2.6801	4.6960	3.0459	3.9649	1.7641	3.8068
H12	2.1835	2.1877	3.8826	3.4788	3.5030	1.1025	2.5395	2.3719	4.9634	3.8367	4.3087		2.4794	2.6806	3.9790	4.3333	3.9642	1.7631
H13	1.1025	3.5030	3.4790	3.8822	2.1877	2.1834	1.7631	3.9649	4.3333	3.9779	2.6801	2.4794		4.3084	3.8378	4.9631	2.3722	2.5393
H14	3.4436	1.1036	3.0523	2.1850	3.8212	2.1769	3.8070	1.7641	3.9642	3.0462	4.6960	2.6806	4.3084		2.8806	2.3722	4.4102	2.3596
H15	3.0706	2.7478	1.1050	2.1594	2.1865	2.8985	3.8088	3.8068	1.7631	3.0684	3.0459	3.9790	3.8378	2.8806		2.5393	2.3596	2.5965
H16	3.8822	2.1877	2.1834	1.1025	3.5030	3.4790	3.9779	2.6801	2.4794	1.7631	3.9649	4.3333	4.9631	2.3722	2.5393		4.3084	3.8378
H17	2.1850	3.8212	2.1769	3.4436	1.1036	3.0523	3.0462	4.6960	2.6806	3.8070	1.7641	3.9642	2.3722	4.4102	2.3596	4.3084		2.8806
H18	2.1594	2.1865	2.8985	3.0706	2.7478	1.1050	3.0684	3.0459	3.9790	3.8088	3.8068	1.7631	2.5393	2.3596	2.5965	3.8378	2.8806

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.151	C1	C5	H11	109.247
C1	C5	H17	109.873	C1	C6	C3	65.562
C1	C6	H12	110.760	C1	C6	H18	108.732
C2	C4	C3	111.154	C2	C4	H10	109.904
C2	C4	H16	110.145	C2	C5	H11	126.982
C2	C5	H17	126.904	C3	C4	H10	108.739
C3	C4	H16	110.756	C3	C6	H12	169.720
C3	C6	H18	84.244	C4	C2	C5	56.151
C4	C2	H8	109.247	C4	C2	H14	109.873
C4	C3	C6	65.562	C4	C3	H9	110.760
C4	C3	H15	108.732	C5	C1	C6	111.154
C5	C1	H7	109.904	C5	C1	H13	110.145
C5	C2	H8	126.982	C5	C2	H14	126.904
C6	C1	H7	108.739	C6	C1	H13	110.756
C6	C3	H9	169.720	C6	C3	H15	84.244
H7	C1	H13	106.002	H8	C2	H14	106.114
H9	C3	H15	106.000	H10	C4	H16	106.002
H11	C5	H17	106.114	H12	C6	H18	106.000

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.004
2	C	0.011
3	C	-0.004
4	C	-0.004
5	C	0.011
6	C	-0.004
7	H	0.003
8	H	0.000
9	H	-0.005
10	H	0.003
11	H	0.000
12	H	-0.005
13	H	-0.005
14	H	0.000
15	H	0.003
16	H	-0.005
17	H	0.000
18	H	0.003

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	-40.449	-0.106	0.000
y	-0.106	-40.579	0.000
z	0.000	0.000	-39.871

Traceless
	x	y	z
x	-0.224	-0.106	0.000
y	-0.106	-0.419	0.000
z	0.000	0.000	0.644

Polar
3z²-r²	1.287
x²-y²	0.130
xy	-0.106
xz	0.000
yz	0.000

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

	x	y	z
x	9.952	0.044	0.000
y	0.044	10.007	0.000
z	0.000	0.000	8.824

<r²> (average value of r²) Å²

<r²>	165.871
(<r²>)^1/2	12.879

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)