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/3-21G

	hartrees
Energy at 0K	-234.607782
Energy at 298.15K	-234.622359
Nuclear repulsion energy	254.382386

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3077	2969	0.00
2	A_1g	3034	2928	0.00
3	A_1g	1562	1507	0.00
4	A_1g	1199	1157	0.00
5	A_1g	796	768	0.00
6	A_1g	384	371	0.00
7	A_1u	1392	1343	0.00
8	A_1u	1169	1128	0.00
9	A_1u	1073	1035	0.00
10	A_2g	1400	1351	0.00
11	A_2g	1122	1082	0.00
12	A_2u	3093	2985	126.56
13	A_2u	3035	2929	36.13
14	A_2u	1554	1500	20.37
15	A_2u	1063	1026	2.73
16	A_2u	529	510	1.06
17	E_g	3081	2973	0.00
17	E_g	3081	2973	0.00
18	E_g	3035	2928	0.00
18	E_g	3035	2928	0.00
19	E_g	1541	1486	0.00
19	E_g	1541	1486	0.00
20	E_g	1396	1347	0.00
20	E_g	1396	1347	0.00
21	E_g	1317	1270	0.00
21	E_g	1317	1270	0.00
22	E_g	1042	1006	0.00
22	E_g	1042	1006	0.00
23	E_g	806	778	0.00
23	E_g	806	778	0.00
24	E_g	431	415	0.00
24	E_g	431	415	0.00
25	E_u	3074	2966	90.95
25	E_u	3074	2966	90.95
26	E_u	3032	2926	28.94
26	E_u	3032	2926	28.94
27	E_u	1541	1487	5.97
27	E_u	1541	1487	5.97
28	E_u	1415	1365	0.00
28	E_u	1415	1365	0.00
29	E_u	1325	1278	1.20
29	E_u	1325	1278	1.20
30	E_u	940	907	4.08
30	E_u	940	907	4.08
31	E_u	857	827	2.12
31	E_u	857	827	2.12
32	E_u	231	223	0.05
32	E_u	231	223	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37803.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 36476.4 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/3-21G

A	B	C
0.14206	0.14206	0.08137

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

Geometric Data calculated at B3LYP/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.470	0.240
C2	-1.273	0.735	0.240
C3	1.273	0.735	0.240
C4	0.000	1.470	-0.240
C5	-1.273	-0.735	-0.240
C6	1.273	-0.735	-0.240
H7	0.000	-1.507	1.338
H8	-1.306	0.754	1.338
H9	1.306	0.754	1.338
H10	0.000	1.507	-1.338
H11	-1.306	-0.754	-1.338
H12	1.306	-0.754	-1.338
H13	0.000	-2.504	-0.127
H14	-2.168	1.252	-0.127
H15	2.168	1.252	-0.127
H16	0.000	2.504	0.127
H17	-2.168	-1.252	0.127
H18	2.168	-1.252	0.127

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5457	2.5457	2.9784	1.5461	1.5461	1.0991	2.8027	2.8027	3.3697	2.1697	2.1697	1.0972	3.4990	3.4990	3.9751	2.1821	2.1821
C2	2.5457		2.5457	1.5461	1.5461	2.9784	2.8027	1.0991	2.8027	2.1697	2.1697	3.3697	3.4990	1.0972	3.4990	2.1821	2.1821	3.9751
C3	2.5457	2.5457		1.5461	2.9784	1.5461	2.8027	2.8027	1.0991	2.1697	3.3697	2.1697	3.4990	3.4990	1.0972	2.1821	3.9751	2.1821
C4	2.9784	1.5461	1.5461		2.5457	2.5457	3.3697	2.1697	2.1697	1.0991	2.8027	2.8027	3.9751	2.1821	2.1821	1.0972	3.4990	3.4990
C5	1.5461	1.5461	2.9784	2.5457		2.5457	2.1697	2.1697	3.3697	2.8027	1.0991	2.8027	2.1821	2.1821	3.9751	3.4990	1.0972	3.4990
C6	1.5461	2.9784	1.5461	2.5457	2.5457		2.1697	3.3697	2.1697	2.8027	2.8027	1.0991	2.1821	3.9751	2.1821	3.4990	3.4990	1.0972
H7	1.0991	2.8027	2.8027	3.3697	2.1697	2.1697		2.6111	2.6111	4.0317	3.0719	3.0719	1.7720	3.8030	3.8030	4.1901	2.4968	2.4968
H8	2.8027	1.0991	2.8027	2.1697	2.1697	3.3697	2.6111		2.6111	3.0719	3.0719	4.0317	3.8030	1.7720	3.8030	2.4968	2.4968	4.1901
H9	2.8027	2.8027	1.0991	2.1697	3.3697	2.1697	2.6111	2.6111		3.0719	4.0317	3.0719	3.8030	3.8030	1.7720	2.4968	4.1901	2.4968
H10	3.3697	2.1697	2.1697	1.0991	2.8027	2.8027	4.0317	3.0719	3.0719		2.6111	2.6111	4.1901	2.4968	2.4968	1.7720	3.8030	3.8030
H11	2.1697	2.1697	3.3697	2.8027	1.0991	2.8027	3.0719	3.0719	4.0317	2.6111		2.6111	2.4968	2.4968	4.1901	3.8030	1.7720	3.8030
H12	2.1697	3.3697	2.1697	2.8027	2.8027	1.0991	3.0719	4.0317	3.0719	2.6111	2.6111		2.4968	4.1901	2.4968	3.8030	3.8030	1.7720
H13	1.0972	3.4990	3.4990	3.9751	2.1821	2.1821	1.7720	3.8030	3.8030	4.1901	2.4968	2.4968		4.3366	4.3366	5.0139	2.5166	2.5166
H14	3.4990	1.0972	3.4990	2.1821	2.1821	3.9751	3.8030	1.7720	3.8030	2.4968	2.4968	4.1901	4.3366		4.3366	2.5166	2.5166	5.0139
H15	3.4990	3.4990	1.0972	2.1821	3.9751	2.1821	3.8030	3.8030	1.7720	2.4968	4.1901	2.4968	4.3366	4.3366		2.5166	5.0139	2.5166
H16	3.9751	2.1821	2.1821	1.0972	3.4990	3.4990	4.1901	2.4968	2.4968	1.7720	3.8030	3.8030	5.0139	2.5166	2.5166		4.3366	4.3366
H17	2.1821	2.1821	3.9751	3.4990	1.0972	3.4990	2.4968	2.4968	4.1901	3.8030	1.7720	3.8030	2.5166	2.5166	5.0139	4.3366		4.3366
H18	2.1821	3.9751	2.1821	3.4990	3.4990	1.0972	2.4968	4.1901	2.4968	3.8030	3.8030	1.7720	2.5166	5.0139	2.5166	4.3366	4.3366

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	110.827	C1	C5	H11	109.054
C1	C5	H17	110.129	C1	C6	C3	110.827
C1	C6	H12	109.054	C1	C6	H18	110.129
C2	C4	C3	110.827	C2	C4	H10	109.054
C2	C4	H16	110.129	C2	C5	H11	109.054
C2	C5	H17	110.129	C3	C4	H10	109.054
C3	C4	H16	110.129	C3	C6	H12	109.054
C3	C6	H18	110.129	C4	C2	C5	110.827
C4	C2	H8	109.054	C4	C2	H14	110.129
C4	C3	C6	110.827	C4	C3	H9	109.054
C4	C3	H15	110.129	C5	C1	C6	110.827
C5	C1	H7	109.054	C5	C1	H13	110.129
C5	C2	H8	109.054	C5	C2	H14	110.129
C6	C1	H7	109.054	C6	C1	H13	110.129
C6	C3	H9	109.054	C6	C3	H15	110.129
H7	C1	H13	107.573	H8	C2	H14	107.573
H9	C3	H15	107.573	H10	C4	H16	107.573
H11	C5	H17	107.573	H12	C6	H18	107.573

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.364	-0.086
2	C	-0.364	-0.080
3	C	-0.364	-0.084
4	C	-0.364	-0.086
5	C	-0.364	-0.080
6	C	-0.364	-0.084
7	H	0.181	0.052
8	H	0.181	0.050
9	H	0.181	0.051
10	H	0.181	0.052
11	H	0.181	0.050
12	H	0.181	0.051
13	H	0.183	0.033
14	H	0.183	0.031
15	H	0.183	0.033
16	H	0.183	0.033
17	H	0.183	0.031
18	H	0.183	0.033

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	-0.004	0.000	0.000	0.004

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.125	0.000	0.000
y	0.000	-40.125	0.000
z	0.000	0.000	-39.705

Traceless
	x	y	z
x	-0.210	0.000	0.000
y	0.000	-0.210	0.000
z	0.000	0.000	0.419

Polar
3z²-r²	0.839
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	8.966	0.000	0.000
y	0.000	8.966	0.000
z	0.000	0.000	7.930

<r²> (average value of r²) Å²

<r²>	166.901
(<r²>)^1/2	12.919

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-234.597685
Energy at 298.15K	-234.612005
Nuclear repulsion energy	254.648608

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	2997	101.07
2	A	3088	2980	0.00
3	A	3071	2964	4.42
4	A	3054	2947	0.00
5	A	3048	2941	36.14
6	A	3043	2936	0.00
7	A	1573	1518	0.00
8	A	1566	1511	14.93
9	A	1547	1493	0.00
10	A	1397	1348	0.00
11	A	1396	1347	0.16
12	A	1366	1318	0.30
13	A	1339	1292	0.00
14	A	1296	1250	0.00
15	A	1291	1246	0.64
16	A	1058	1021	0.27
17	A	1029	993	0.00
18	A	959	926	0.00
19	A	925	892	0.07
20	A	800	772	0.00
21	A	792	764	2.95
22	A	469	452	0.00
23	A	435	420	0.63
24	A	278	268	0.00
25	A	96	92	0.01
26	B	3096	2987	47.24
27	B	3086	2977	49.11
28	B	3073	2966	49.23
29	B	3053	2946	59.34
30	B	3041	2934	8.57
31	B	3036	2929	20.78
32	B	1557	1502	5.31
33	B	1551	1497	4.26
34	B	1548	1494	0.17
35	B	1415	1366	0.06
36	B	1413	1363	0.03
37	B	1399	1350	0.65
38	B	1351	1303	1.59
39	B	1201	1159	0.92
40	B	1182	1141	1.39
41	B	1163	1123	0.18
42	B	1069	1032	0.00
43	B	1040	1003	2.36
44	B	865	834	2.50
45	B	851	821	1.49
46	B	782	754	2.86
47	B	570	550	0.93
48	B	246	238	0.07

Unscaled Zero Point Vibrational Energy (zpe) 37803.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 36476.8 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/3-21G

A	B	C
0.14526	0.13718	0.08428

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.225	-0.660	0.400
C2	0.000	1.535	-0.000
C3	1.225	-0.660	-0.400
C4	1.225	0.660	0.400
C5	-0.000	-1.535	-0.000
C6	-1.225	0.660	-0.400
H7	-1.180	-0.423	1.471
H8	-0.270	2.186	0.840
H9	2.154	-1.217	-0.227
H10	1.180	0.423	1.471
H11	0.270	-2.186	0.840
H12	-2.154	1.217	-0.227
H13	-2.154	-1.216	0.228
H14	0.272	2.185	-0.842
H15	1.181	-0.424	-1.471
H16	2.154	1.216	0.228
H17	-0.272	-2.185	-0.842
H18	-1.181	0.424	-1.471

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5455	2.5764	2.7819	1.5575	1.5434	1.0978	3.0336	3.4807	2.8469	2.1814	2.1858	1.0965	3.4456	3.0569	3.8679	2.1852	2.1624
C2	2.5455		2.5454	1.5575	3.0709	1.5575	2.7198	1.0969	3.5016	2.1896	3.8248	2.1892	3.5017	1.0969	2.7195	2.1891	3.8237	2.1897
C3	2.5764	2.5454		1.5434	1.5575	2.7824	3.0562	3.4459	1.0965	2.1625	2.1853	3.8683	3.4809	3.0325	1.0978	2.1857	2.1814	2.8480
C4	2.7819	1.5575	1.5434		2.5455	2.5764	2.8469	2.1814	2.1858	1.0978	3.0336	3.4807	3.8679	2.1852	2.1624	1.0965	3.4456	3.0569
C5	1.5575	3.0709	1.5575	2.5455		2.5454	2.1896	3.8248	2.1892	2.7198	1.0969	3.5016	2.1891	3.8237	2.1897	3.5017	1.0969	2.7195
C6	1.5434	1.5575	2.7824	2.5764	2.5454		2.1625	2.1853	3.8683	3.0562	3.4459	1.0965	2.1857	2.1814	2.8480	3.4809	3.0325	1.0978
H7	1.0978	2.7198	3.0562	2.8469	2.1896	2.1625		2.8348	3.8249	2.5082	2.3686	2.5538	1.7663	3.7764	3.7728	3.9178	3.0459	3.0616
H8	3.0336	1.0969	3.4459	2.1814	3.8248	2.1853	2.8348		4.3121	2.3686	4.4055	2.3718	3.9362	1.7673	3.7763	2.6821	4.6832	3.0457
H9	3.4807	3.5016	1.0965	2.1858	2.1892	3.8683	3.8249	4.3121		2.5538	2.3718	4.9469	4.3315	3.9353	1.7663	2.4746	2.6828	3.9191
H10	2.8469	2.1896	2.1625	1.0978	2.7198	3.0562	2.5082	2.3686	2.5538		2.8348	3.8249	3.9178	3.0459	3.0616	1.7663	3.7764	3.7728
H11	2.1814	3.8248	2.1853	3.0336	1.0969	3.4459	2.3686	4.4055	2.3718	2.8348		4.3121	2.6821	4.6832	3.0457	3.9362	1.7673	3.7763
H12	2.1858	2.1892	3.8683	3.4807	3.5016	1.0965	2.5538	2.3718	4.9469	3.8249	4.3121		2.4746	2.6828	3.9191	4.3315	3.9353	1.7663
H13	1.0965	3.5017	3.4809	3.8679	2.1891	2.1857	1.7663	3.9362	4.3315	3.9178	2.6821	2.4746		4.3118	3.8261	4.9466	2.3720	2.5536
H14	3.4456	1.0969	3.0325	2.1852	3.8237	2.1814	3.7764	1.7673	3.9353	3.0459	4.6832	2.6828	4.3118		2.8331	2.3720	4.4028	2.3682
H15	3.0569	2.7195	1.0978	2.1624	2.1897	2.8480	3.7728	3.7763	1.7663	3.0616	3.0457	3.9191	3.8261	2.8331		2.5536	2.3682	2.5103
H16	3.8679	2.1891	2.1857	1.0965	3.5017	3.4809	3.9178	2.6821	2.4746	1.7663	3.9362	4.3315	4.9466	2.3720	2.5536		4.3118	3.8261
H17	2.1852	3.8237	2.1814	3.4456	1.0969	3.0325	3.0459	4.6832	2.6828	3.7764	1.7673	3.9353	2.3720	4.4028	2.3682	4.3118		2.8331
H18	2.1624	2.1897	2.8480	3.0569	2.7195	1.0978	3.0616	3.0457	3.9191	3.7728	3.7763	1.7663	2.5536	2.3682	2.5103	3.8261	2.8331

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.803	C1	C5	H11	109.304
C1	C5	H17	109.598	C1	C6	C3	66.051
C1	C6	H12	110.645	C1	C6	H18	108.742
C2	C4	C3	110.343	C2	C4	H10	109.896
C2	C4	H16	109.935	C2	C5	H11	126.379
C2	C5	H17	126.288	C3	C4	H10	108.752
C3	C4	H16	110.639	C3	C6	H12	170.601
C3	C6	H18	82.137	C4	C2	C5	55.803
C4	C2	H8	109.304	C4	C2	H14	109.598
C4	C3	C6	66.051	C4	C3	H9	110.645
C4	C3	H15	108.742	C5	C1	C6	110.343
C5	C1	H7	109.896	C5	C1	H13	109.935
C5	C2	H8	126.379	C5	C2	H14	126.288
C6	C1	H7	108.752	C6	C1	H13	110.639
C6	C3	H9	170.601	C6	C3	H15	82.137
H7	C1	H13	107.214	H8	C2	H14	107.334
H9	C3	H15	107.210	H10	C4	H16	107.214
H11	C5	H17	107.334	H12	C6	H18	107.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.375
2	C	-0.359
3	C	-0.375
4	C	-0.375
5	C	-0.359
6	C	-0.375
7	H	0.185
8	H	0.184
9	H	0.185
10	H	0.185
11	H	0.184
12	H	0.185
13	H	0.185
14	H	0.184
15	H	0.185
16	H	0.185
17	H	0.184
18	H	0.185

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	-39.934	-0.000	0.000
y	-0.000	-40.195	0.000
z	0.000	0.000	-39.597

Traceless
	x	y	z
x	-0.038	-0.000	0.000
y	-0.000	-0.430	0.000
z	0.000	0.000	0.467

Polar
3z²-r²	0.934
x²-y²	0.261
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	8.815	0.000	0.000
y	0.000	8.843	0.000
z	0.000	0.000	7.875

<r²> (average value of r²) Å²

<r²>	165.354
(<r²>)^1/2	12.859

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)