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/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.901728
Energy at 298.15K	-235.916239
Nuclear repulsion energy	254.902162

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3061	2970	0.00
2	A_1g	3007	2918	0.00
3	A_1g	1495	1450	0.00
4	A_1g	1176	1141	0.00
5	A_1g	806	782	0.00
6	A_1g	378	367	0.00
7	A_1u	1358	1318	0.00
8	A_1u	1113	1080	0.00
9	A_1u	1103	1070	0.00
10	A_2g	1331	1291	0.00
11	A_2g	1061	1029	0.00
12	A_2u	3068	2977	149.56
13	A_2u	3014	2925	81.65
14	A_2u	1475	1431	13.36
15	A_2u	1038	1007	2.05
16	A_2u	521	505	0.56
17	E_g	3061	2970	0.00
17	E_g	3061	2970	0.00
18	E_g	3011	2922	0.00
18	E_g	3011	2922	0.00
19	E_g	1465	1422	0.00
19	E_g	1465	1422	0.00
20	E_g	1367	1326	0.00
20	E_g	1367	1326	0.00
21	E_g	1280	1242	0.00
21	E_g	1280	1242	0.00
22	E_g	1035	1005	0.00
22	E_g	1035	1005	0.00
23	E_g	785	762	0.00
23	E_g	785	762	0.00
24	E_g	428	415	0.00
24	E_g	428	415	0.00
25	E_u	3058	2967	121.59
25	E_u	3058	2967	121.58
26	E_u	3004	2915	32.69
26	E_u	3004	2915	32.69
27	E_u	1471	1428	5.25
27	E_u	1471	1428	5.25
28	E_u	1370	1329	0.20
28	E_u	1370	1329	0.20
29	E_u	1274	1236	2.08
29	E_u	1274	1236	2.08
30	E_u	907	880	1.26
30	E_u	907	880	1.26
31	E_u	867	841	1.90
31	E_u	867	841	1.90
32	E_u	229	222	0.00
32	E_u	229	222	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37111.3 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 36012.8 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/aug-cc-pVDZ

A	B	C
0.14284	0.14284	0.08151

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

Geometric Data calculated at B3LYP/aug-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	-1.536	1.330
H8	-1.330	0.768	1.330
H9	1.330	0.768	1.330
H10	0.000	1.536	-1.330
H11	-1.330	-0.768	-1.330
H12	1.330	-0.768	-1.330
H13	0.000	-2.499	-0.151
H14	-2.164	1.249	-0.151
H15	2.164	1.249	-0.151
H16	0.000	2.499	0.151
H17	-2.164	-1.249	0.151
H18	2.164	-1.249	0.151

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5395	2.5395	2.9680	1.5361	1.5361	1.1031	2.8236	2.8236	3.3828	2.1651	2.1651	1.1003	3.4932	3.4932	3.9659	2.1763	2.1763
C2	2.5395		2.5395	1.5361	1.5361	2.9680	2.8236	1.1031	2.8236	2.1651	2.1651	3.3828	3.4932	1.1003	3.4932	2.1763	2.1763	3.9659
C3	2.5395	2.5395		1.5361	2.9680	1.5361	2.8236	2.8236	1.1031	2.1651	3.3828	2.1651	3.4932	3.4932	1.1003	2.1763	3.9659	2.1763
C4	2.9680	1.5361	1.5361		2.5395	2.5395	3.3828	2.1651	2.1651	1.1031	2.8236	2.8236	3.9659	2.1763	2.1763	1.1003	3.4932	3.4932
C5	1.5361	1.5361	2.9680	2.5395		2.5395	2.1651	2.1651	3.3828	2.8236	1.1031	2.8236	2.1763	2.1763	3.9659	3.4932	1.1003	3.4932
C6	1.5361	2.9680	1.5361	2.5395	2.5395		2.1651	3.3828	2.1651	2.8236	2.8236	1.1031	2.1763	3.9659	2.1763	3.4932	3.4932	1.1003
H7	1.1031	2.8236	2.8236	3.3828	2.1651	2.1651		2.6602	2.6602	4.0634	3.0716	3.0716	1.7662	3.8254	3.8254	4.2036	2.4812	2.4812
H8	2.8236	1.1031	2.8236	2.1651	2.1651	3.3828	2.6602		2.6602	3.0716	3.0716	4.0634	3.8254	1.7662	3.8254	2.4812	2.4812	4.2036
H9	2.8236	2.8236	1.1031	2.1651	3.3828	2.1651	2.6602	2.6602		3.0716	4.0634	3.0716	3.8254	3.8254	1.7662	2.4812	4.2036	2.4812
H10	3.3828	2.1651	2.1651	1.1031	2.8236	2.8236	4.0634	3.0716	3.0716		2.6602	2.6602	4.2036	2.4812	2.4812	1.7662	3.8254	3.8254
H11	2.1651	2.1651	3.3828	2.8236	1.1031	2.8236	3.0716	3.0716	4.0634	2.6602		2.6602	2.4812	2.4812	4.2036	3.8254	1.7662	3.8254
H12	2.1651	3.3828	2.1651	2.8236	2.8236	1.1031	3.0716	4.0634	3.0716	2.6602	2.6602		2.4812	4.2036	2.4812	3.8254	3.8254	1.7662
H13	1.1003	3.4932	3.4932	3.9659	2.1763	2.1763	1.7662	3.8254	3.8254	4.2036	2.4812	2.4812		4.3282	4.3282	5.0068	2.5170	2.5170
H14	3.4932	1.1003	3.4932	2.1763	2.1763	3.9659	3.8254	1.7662	3.8254	2.4812	2.4812	4.2036	4.3282		4.3282	2.5170	2.5170	5.0068
H15	3.4932	3.4932	1.1003	2.1763	3.9659	2.1763	3.8254	3.8254	1.7662	2.4812	4.2036	2.4812	4.3282	4.3282		2.5170	5.0068	2.5170
H16	3.9659	2.1763	2.1763	1.1003	3.4932	3.4932	4.2036	2.4812	2.4812	1.7662	3.8254	3.8254	5.0068	2.5170	2.5170		4.3282	4.3282
H17	2.1763	2.1763	3.9659	3.4932	1.1003	3.4932	2.4812	2.4812	4.2036	3.8254	1.7662	3.8254	2.5170	2.5170	5.0068	4.3282		4.3282
H18	2.1763	3.9659	2.1763	3.4932	3.4932	1.1003	2.4812	4.2036	2.4812	3.8254	3.8254	1.7662	2.5170	5.0068	2.5170	4.3282	4.3282

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.505	C1	C5	H11	109.135
C1	C5	H17	110.183	C1	C6	C3	111.505
C1	C6	H12	109.135	C1	C6	H18	110.183
C2	C4	C3	111.505	C2	C4	H10	109.135
C2	C4	H16	110.183	C2	C5	H11	109.135
C2	C5	H17	110.183	C3	C4	H10	109.135
C3	C4	H16	110.183	C3	C6	H12	109.135
C3	C6	H18	110.183	C4	C2	C5	111.505
C4	C2	H8	109.135	C4	C2	H14	110.183
C4	C3	C6	111.505	C4	C3	H9	109.135
C4	C3	H15	110.183	C5	C1	C6	111.505
C5	C1	H7	109.135	C5	C1	H13	110.183
C5	C2	H8	109.135	C5	C2	H14	110.183
C6	C1	H7	109.135	C6	C1	H13	110.183
C6	C3	H9	109.135	C6	C3	H15	110.183
H7	C1	H13	106.564	H8	C2	H14	106.564
H9	C3	H15	106.564	H10	C4	H16	106.564
H11	C5	H17	106.564	H12	C6	H18	106.564

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.889
2	C	0.889
3	C	0.889
4	C	0.889
5	C	0.889
6	C	0.889
7	H	-0.451
8	H	-0.451
9	H	-0.451
10	H	-0.451
11	H	-0.451
12	H	-0.451
13	H	-0.437
14	H	-0.437
15	H	-0.437
16	H	-0.437
17	H	-0.437
18	H	-0.437

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	-41.086	0.000	0.000
y	0.000	-41.086	0.000
z	0.000	0.000	-40.339

Traceless
	x	y	z
x	-0.374	0.000	0.000
y	0.000	-0.374	0.000
z	0.000	0.000	0.747

Polar
3z²-r²	1.495
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	11.290	0.000	0.000
y	0.000	11.290	-0.000
z	0.000	-0.000	9.778

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.891796
Energy at 298.15K	-235.906062
Nuclear repulsion energy	254.970962

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	2992	124.17
2	A	3072	2981	0.00
3	A	3053	2963	17.28
4	A	3033	2943	0.00
5	A	3028	2938	60.98
6	A	3021	2932	0.00
7	A	1507	1462	0.00
8	A	1489	1445	9.40
9	A	1472	1428	0.00
10	A	1369	1328	0.00
11	A	1345	1305	0.01
12	A	1323	1284	0.39
13	A	1285	1247	0.00
14	A	1254	1217	0.00
15	A	1247	1210	0.29
16	A	1055	1024	0.34
17	A	1029	998	0.00
18	A	936	909	0.00
19	A	896	870	0.00
20	A	808	784	0.00
21	A	776	753	1.90
22	A	466	452	0.00
23	A	431	419	0.27
24	A	274	266	0.00
25	A	104	101	0.06
26	B	3077	2986	79.80
27	B	3068	2977	67.67
28	B	3056	2966	43.30
29	B	3032	2943	74.58
30	B	3020	2931	11.99
31	B	3012	2923	25.40
32	B	1488	1444	4.93
33	B	1481	1437	4.03
34	B	1471	1427	0.15
35	B	1365	1324	0.02
36	B	1365	1324	0.95
37	B	1360	1320	0.96
38	B	1294	1256	1.84
39	B	1164	1129	1.90
40	B	1138	1104	0.05
41	B	1106	1073	0.00
42	B	1104	1072	0.01
43	B	1010	980	0.99
44	B	871	845	1.85
45	B	863	837	1.15
46	B	765	742	1.12
47	B	557	540	0.33
48	B	238	231	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37129.4 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 36030.3 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/aug-cc-pVDZ

A	B	C
0.14555	0.13807	0.08403

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.227	-0.665	0.382
C2	-0.000	1.528	0.000
C3	1.227	-0.665	-0.382
C4	1.227	0.665	0.382
C5	0.000	-1.528	0.000
C6	-1.227	0.665	-0.382
H7	-1.214	-0.454	1.463
H8	-0.257	2.188	0.842
H9	2.155	-1.222	-0.191
H10	1.214	0.454	1.463
H11	0.257	-2.188	0.842
H12	-2.155	1.222	-0.191
H13	-2.155	-1.222	0.191
H14	0.257	2.189	-0.842
H15	1.214	-0.454	-1.463
H16	2.155	1.222	0.191
H17	-0.257	-2.189	-0.842
H18	-1.214	0.454	-1.463

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5421	2.5700	2.7913	1.5478	1.5344	1.1014	3.0489	3.4751	2.8948	2.1755	2.1799	1.0993	3.4415	3.0670	3.8778	2.1816	2.1583
C2	2.5421		2.5420	1.5478	3.0562	1.5478	2.7465	1.1003	3.4992	2.1835	3.8193	2.1851	3.4993	1.1003	2.7465	2.1851	3.8195	2.1835
C3	2.5700	2.5420		1.5344	1.5478	2.7911	3.0672	3.4414	1.0993	2.1583	2.1816	3.8776	3.4750	3.0490	1.1014	2.1799	2.1755	2.8944
C4	2.7913	1.5478	1.5344		2.5421	2.5700	2.8948	2.1755	2.1799	1.1014	3.0489	3.4751	3.8778	2.1816	2.1583	1.0993	3.4415	3.0670
C5	1.5478	3.0562	1.5478	2.5421		2.5420	2.1835	3.8193	2.1851	2.7465	1.1003	3.4992	2.1851	3.8195	2.1835	3.4993	1.1003	2.7465
C6	1.5344	1.5478	2.7911	2.5700	2.5420		2.1583	2.1816	3.8776	3.0672	3.4414	1.0993	2.1799	2.1755	2.8944	3.4750	3.0490	1.1014
H7	1.1014	2.7465	3.0672	2.8948	2.1835	2.1583		2.8784	3.8310	2.5925	2.3574	2.5358	1.7592	3.8025	3.8023	3.9725	3.0391	3.0638
H8	3.0489	1.1003	3.4414	2.1755	3.8193	2.1816	2.8784		4.3030	2.3574	4.4069	2.3672	3.9572	1.7601	3.8024	2.6787	4.6896	3.0392
H9	3.4751	3.4992	1.0993	2.1799	2.1851	3.8776	3.8310	4.3030		2.5358	2.3672	4.9550	4.3271	3.9573	1.7591	2.4738	2.6786	3.9721
H10	2.8948	2.1835	2.1583	1.1014	2.7465	3.0672	2.5925	2.3574	2.5358		2.8784	3.8310	3.9725	3.0391	3.0638	1.7592	3.8025	3.8023
H11	2.1755	3.8193	2.1816	3.0489	1.1003	3.4414	2.3574	4.4069	2.3672	2.8784		4.3030	2.6787	4.6896	3.0392	3.9572	1.7601	3.8024
H12	2.1799	2.1851	3.8776	3.4751	3.4992	1.0993	2.5358	2.3672	4.9550	3.8310	4.3030		2.4738	2.6786	3.9721	4.3271	3.9573	1.7591
H13	1.0993	3.4993	3.4750	3.8778	2.1851	2.1799	1.7592	3.9572	4.3271	3.9725	2.6787	2.4738		4.3030	3.8307	4.9551	2.3671	2.5358
H14	3.4415	1.1003	3.0490	2.1816	3.8195	2.1755	3.8025	1.7601	3.9573	3.0391	4.6896	2.6786	4.3030		2.8786	2.3671	4.4073	2.3575
H15	3.0670	2.7465	1.1014	2.1583	2.1835	2.8944	3.8023	3.8024	1.7591	3.0638	3.0392	3.9721	3.8307	2.8786		2.5358	2.3575	2.5919
H16	3.8778	2.1851	2.1799	1.0993	3.4993	3.4750	3.9725	2.6787	2.4738	1.7592	3.9572	4.3271	4.9551	2.3671	2.5358		4.3030	3.8307
H17	2.1816	3.8195	2.1755	3.4415	1.1003	3.0490	3.0391	4.6896	2.6786	3.8025	1.7601	3.9573	2.3671	4.4073	2.3575	4.3030		2.8786
H18	2.1583	2.1835	2.8944	3.0670	2.7465	1.1014	3.0638	3.0392	3.9721	3.8023	3.8024	1.7591	2.5358	2.3575	2.5919	3.8307	2.8786

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.119	C1	C5	H11	109.313
C1	C5	H17	109.786	C1	C6	C3	65.590
C1	C6	H12	110.638	C1	C6	H18	108.823
C2	C4	C3	111.121	C2	C4	H10	109.873
C2	C4	H16	110.114	C2	C5	H11	126.879
C2	C5	H17	126.894	C3	C4	H10	108.824
C3	C4	H16	110.638	C3	C6	H12	169.671
C3	C6	H18	84.159	C4	C2	C5	56.119
C4	C2	H8	109.313	C4	C2	H14	109.786
C4	C3	C6	65.590	C4	C3	H9	110.638
C4	C3	H15	108.823	C5	C1	C6	111.121
C5	C1	H7	109.873	C5	C1	H13	110.114
C5	C2	H8	126.879	C5	C2	H14	126.894
C6	C1	H7	108.824	C6	C1	H13	110.638
C6	C3	H9	169.671	C6	C3	H15	84.159
H7	C1	H13	106.139	H8	C2	H14	106.227
H9	C3	H15	106.138	H10	C4	H16	106.139
H11	C5	H17	106.227	H12	C6	H18	106.138

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.933
2	C	0.799
3	C	0.932
4	C	0.933
5	C	0.799
6	C	0.932
7	H	-0.460
8	H	-0.428
9	H	-0.444
10	H	-0.460
11	H	-0.428
12	H	-0.444
13	H	-0.444
14	H	-0.428
15	H	-0.460
16	H	-0.444
17	H	-0.428
18	H	-0.460

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	-40.902	0.000	0.000
y	0.000	-41.243	0.000
z	0.000	0.000	-40.250

Traceless
	x	y	z
x	-0.155	0.000	0.000
y	0.000	-0.667	0.000
z	0.000	0.000	0.823

Polar
3z²-r²	1.645
x²-y²	0.341
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	11.143	0.000	0.000
y	0.000	11.266	0.000
z	0.000	0.000	9.697

<r²> (average value of r²) Å²

<r²>	165.990
(<r²>)^1/2	12.884

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B3LYP/aug-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/aug-cc-pVDZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)