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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-235.807857
Energy at 298.15K	-235.822269
HF Energy	-235.807857
Nuclear repulsion energy	255.465923

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3005	2963	0.00
2	A_1g	2950	2909	0.00
3	A_1g	1480	1459	0.00
4	A_1g	1158	1142	0.00
5	A_1g	788	777	0.00
6	A_1g	374	369	0.00
7	A_1u	1339	1320	0.00
8	A_1u	1106	1091	0.00
9	A_1u	1071	1056	0.00
10	A_2g	1322	1304	0.00
11	A_2g	1053	1038	0.00
12	A_2u	3011	2969	165.51
13	A_2u	2959	2918	83.44
14	A_2u	1466	1445	12.54
15	A_2u	1025	1011	1.98
16	A_2u	513	505	0.65
17	E_g	3003	2961	0.00
17	E_g	3003	2961	0.00
18	E_g	2956	2915	0.00
18	E_g	2956	2915	0.00
19	E_g	1454	1433	0.00
19	E_g	1454	1433	0.00
20	E_g	1346	1327	0.00
20	E_g	1346	1327	0.00
21	E_g	1267	1249	0.00
21	E_g	1267	1249	0.00
22	E_g	1018	1003	0.00
22	E_g	1018	1003	0.00
23	E_g	776	766	0.00
23	E_g	776	766	0.00
24	E_g	421	415	0.00
24	E_g	421	415	0.00
25	E_u	3001	2959	135.61
25	E_u	3001	2959	135.59
26	E_u	2949	2907	34.15
26	E_u	2949	2907	34.14
27	E_u	1458	1438	3.98
27	E_u	1458	1438	3.98
28	E_u	1357	1338	0.72
28	E_u	1357	1338	0.72
29	E_u	1262	1245	1.88
29	E_u	1262	1245	1.88
30	E_u	899	886	1.63
30	E_u	899	886	1.62
31	E_u	848	836	1.96
31	E_u	848	836	1.96
32	E_u	223	220	0.01
32	E_u	223	220	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36546.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 36034.9 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 B97D3/cc-pVTZ

A	B	C
0.14343	0.14343	0.08189

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.463	0.230
C2	-1.267	0.732	0.230
C3	1.267	0.732	0.230
C4	0.000	1.463	-0.230
C5	-1.267	-0.732	-0.230
C6	1.267	-0.732	-0.230
H7	0.000	-1.524	1.328
H8	-1.320	0.762	1.328
H9	1.320	0.762	1.328
H10	0.000	1.524	-1.328
H11	-1.320	-0.762	-1.328
H12	1.320	-0.762	-1.328
H13	0.000	-2.495	-0.141
H14	-2.161	1.247	-0.141
H15	2.161	1.247	-0.141
H16	0.000	2.495	0.141
H17	-2.161	-1.247	0.141
H18	2.161	-1.247	0.141

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5344	2.5344	2.9625	1.5340	1.5340	1.0995	2.8107	2.8107	3.3695	2.1593	2.1593	1.0965	3.4863	3.4863	3.9592	2.1733	2.1733
C2	2.5344		2.5344	1.5340	1.5340	2.9625	2.8107	1.0995	2.8107	2.1593	2.1593	3.3695	3.4863	1.0965	3.4863	2.1733	2.1733	3.9592
C3	2.5344	2.5344		1.5340	2.9625	1.5340	2.8107	2.8107	1.0995	2.1593	3.3695	2.1593	3.4863	3.4863	1.0965	2.1733	3.9592	2.1733
C4	2.9625	1.5340	1.5340		2.5344	2.5344	3.3695	2.1593	2.1593	1.0995	2.8107	2.8107	3.9592	2.1733	2.1733	1.0965	3.4863	3.4863
C5	1.5340	1.5340	2.9625	2.5344		2.5344	2.1593	2.1593	3.3695	2.8107	1.0995	2.8107	2.1733	2.1733	3.9592	3.4863	1.0965	3.4863
C6	1.5340	2.9625	1.5340	2.5344	2.5344		2.1593	3.3695	2.1593	2.8107	2.8107	1.0995	2.1733	3.9592	2.1733	3.4863	3.4863	1.0965
H7	1.0995	2.8107	2.8107	3.3695	2.1593	2.1593		2.6400	2.6400	4.0434	3.0625	3.0625	1.7608	3.8091	3.8091	4.1908	2.4809	2.4809
H8	2.8107	1.0995	2.8107	2.1593	2.1593	3.3695	2.6400		2.6400	3.0625	3.0625	4.0434	3.8091	1.7608	3.8091	2.4809	2.4809	4.1908
H9	2.8107	2.8107	1.0995	2.1593	3.3695	2.1593	2.6400	2.6400		3.0625	4.0434	3.0625	3.8091	3.8091	1.7608	2.4809	4.1908	2.4809
H10	3.3695	2.1593	2.1593	1.0995	2.8107	2.8107	4.0434	3.0625	3.0625		2.6400	2.6400	4.1908	2.4809	2.4809	1.7608	3.8091	3.8091
H11	2.1593	2.1593	3.3695	2.8107	1.0995	2.8107	3.0625	3.0625	4.0434	2.6400		2.6400	2.4809	2.4809	4.1908	3.8091	1.7608	3.8091
H12	2.1593	3.3695	2.1593	2.8107	2.8107	1.0995	3.0625	4.0434	3.0625	2.6400	2.6400		2.4809	4.1908	2.4809	3.8091	3.8091	1.7608
H13	1.0965	3.4863	3.4863	3.9592	2.1733	2.1733	1.7608	3.8091	3.8091	4.1908	2.4809	2.4809		4.3214	4.3214	4.9979	2.5108	2.5108
H14	3.4863	1.0965	3.4863	2.1733	2.1733	3.9592	3.8091	1.7608	3.8091	2.4809	2.4809	4.1908	4.3214		4.3214	2.5108	2.5108	4.9979
H15	3.4863	3.4863	1.0965	2.1733	3.9592	2.1733	3.8091	3.8091	1.7608	2.4809	4.1908	2.4809	4.3214	4.3214		2.5108	4.9979	2.5108
H16	3.9592	2.1733	2.1733	1.0965	3.4863	3.4863	4.1908	2.4809	2.4809	1.7608	3.8091	3.8091	4.9979	2.5108	2.5108		4.3214	4.3214
H17	2.1733	2.1733	3.9592	3.4863	1.0965	3.4863	2.4809	2.4809	4.1908	3.8091	1.7608	3.8091	2.5108	2.5108	4.9979	4.3214		4.3214
H18	2.1733	3.9592	2.1733	3.4863	3.4863	1.0965	2.4809	4.1908	2.4809	3.8091	3.8091	1.7608	2.5108	4.9979	2.5108	4.3214	4.3214

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.637	C1	C5	H11	108.993
C1	C5	H17	110.459	C1	C6	C3	111.637
C1	C6	H12	108.993	C1	C6	H18	110.459
C2	C4	C3	111.637	C2	C4	H10	108.993
C2	C4	H16	110.459	C2	C5	H11	108.993
C2	C5	H17	110.459	C3	C4	H10	108.993
C3	C4	H16	110.459	C3	C6	H12	108.993
C3	C6	H18	110.459	C4	C2	C5	111.637
C4	C2	H8	108.993	C4	C2	H14	110.459
C4	C3	C6	111.637	C4	C3	H9	108.993
C4	C3	H15	110.459	C5	C1	C6	111.637
C5	C1	H7	108.993	C5	C1	H13	110.459
C5	C2	H8	108.993	C5	C2	H14	110.459
C6	C1	H7	108.993	C6	C1	H13	110.459
C6	C3	H9	108.993	C6	C3	H15	110.459
H7	C1	H13	106.127	H8	C2	H14	106.127
H9	C3	H15	106.127	H10	C4	H16	106.127
H11	C5	H17	106.127	H12	C6	H18	106.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.120
2	C	-0.120
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	H	0.054
8	H	0.054
9	H	0.054
10	H	0.054
11	H	0.054
12	H	0.054
13	H	0.066
14	H	0.066
15	H	0.066
16	H	0.066
17	H	0.066
18	H	0.066

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	-40.610	0.000	0.000
y	0.000	-40.610	0.000
z	0.000	0.000	-39.945

Traceless
	x	y	z
x	-0.332	0.000	0.000
y	0.000	-0.332	0.000
z	0.000	0.000	0.665

Polar
3z²-r²	1.329
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	11.024	0.000	0.000
y	0.000	11.024	0.000
z	0.000	0.000	9.553

<r²> (average value of r²) Å²

<r²>	166.205
(<r²>)^1/2	12.892

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-235.796524
Energy at 298.15K
HF Energy	-235.796524
Nuclear repulsion energy	254.938131

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3030	2988	149.50
2	A	3012	2970	1.74
3	A	2997	2955	0.00
4	A	2979	2938	15.60
5	A	2977	2935	46.64
6	A	2966	2924	0.00
7	A	1490	1469	0.02
8	A	1479	1458	7.97
9	A	1453	1433	0.00
10	A	1345	1326	0.00
11	A	1325	1307	0.13
12	A	1317	1299	0.00
13	A	1278	1260	0.17
14	A	1243	1225	0.00
15	A	1232	1215	0.00
16	A	1040	1025	0.19
17	A	1013	999	0.00
18	A	941	928	0.06
19	A	870	858	0.00
20	A	781	770	0.09
21	A	760	749	2.17
22	A	455	449	0.00
23	A	433	427	0.39
24	A	288	284	0.01
25	A	114i	113i	0.00
26	B	3022	2979	67.86
27	B	3010	2968	65.89
28	B	2999	2957	68.57
29	B	2981	2939	86.58
30	B	2967	2926	2.29
31	B	2959	2918	41.03
32	B	1471	1451	3.08
33	B	1465	1444	2.89
34	B	1459	1438	0.11
35	B	1357	1338	1.79
36	B	1347	1328	2.43
37	B	1341	1322	1.13
38	B	1287	1269	1.29
39	B	1149	1133	0.11
40	B	1139	1123	1.41
41	B	1098	1082	0.02
42	B	1075	1060	0.02
43	B	994	980	1.05
44	B	851	839	2.08
45	B	841	830	1.82
46	B	757	746	0.72
47	B	550	542	0.59
48	B	204	201	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36454.5 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 35944.1 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 B97D3/cc-pVTZ

A	B	C
0.14371	0.13963	0.08334

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	0.000	0.427
C2	-0.779	-1.267	-0.210
C3	-0.779	1.266	-0.211
C4	-1.365	-0.000	0.427
C5	0.779	1.267	-0.210
C6	0.779	-1.266	-0.211
H7	1.163	-0.000	1.505
H8	-1.159	-2.152	0.312
H9	-1.160	2.152	0.309
H10	-1.163	0.000	1.505
H11	1.159	2.152	0.312
H12	1.160	-2.152	0.309
H13	2.456	0.000	0.322
H14	-1.146	-1.339	-1.241
H15	-1.145	1.336	-1.243
H16	-2.456	-0.000	0.322
H17	1.146	1.339	-1.241
H18	1.145	-1.336	-1.243

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5702	2.5701	2.7306	1.5344	1.5344	1.0972	3.3189	3.3200	2.7486	2.1646	2.1645	1.0961	3.2986	3.2973	3.8230	2.1499	2.1498
C2	2.5702		2.5328	1.5344	2.9736	1.5570	2.8836	1.0955	3.4784	2.1668	3.9638	2.1935	3.5145	1.0969	2.8240	2.1685	3.3993	2.1840
C3	2.5701	2.5328		1.5344	1.5570	2.9725	2.8842	3.4783	1.0955	2.1670	2.1935	3.9635	3.5144	2.8250	1.0969	2.1684	2.1840	3.3961
C4	2.7306	1.5344	1.5344		2.5702	2.5701	2.7486	2.1646	2.1645	1.0972	3.3189	3.3200	3.8230	2.1499	2.1498	1.0961	3.2986	3.2973
C5	1.5344	2.9736	1.5570	2.5702		2.5328	2.1668	3.9638	2.1935	2.8836	1.0955	3.4784	2.1685	3.3993	2.1840	3.5145	1.0969	2.8240
C6	1.5344	1.5570	2.9725	2.5701	2.5328		2.1670	2.1935	3.9635	2.8842	3.4783	1.0955	2.1684	2.1840	3.3961	3.5144	2.8250	1.0969
H7	1.0972	2.8836	2.8842	2.7486	2.1668	2.1670		3.3830	3.3854	2.3260	2.4608	2.4617	1.7531	3.8295	3.8292	3.8079	3.0554	3.0555
H8	3.3189	1.0955	3.4783	2.1646	3.9638	2.1935	3.3830		4.3032	2.4608	4.8880	2.3195	4.2072	1.7527	3.8185	2.5125	4.4617	2.8963
H9	3.3200	3.4784	1.0955	2.1645	2.1935	3.9635	3.3854	4.3032		2.4617	2.3195	4.8891	4.2084	3.8188	1.7527	2.5117	2.8952	4.4591
H10	2.7486	2.1668	2.1670	1.0972	2.8836	2.8842	2.3260	2.4608	2.4617		3.3830	3.3854	3.8079	3.0554	3.0555	1.7531	3.8295	3.8292
H11	2.1646	3.9638	2.1935	3.3189	1.0955	3.4783	2.4608	4.8880	2.3195	3.3830		4.3032	2.5125	4.4617	2.8963	4.2072	1.7527	3.8185
H12	2.1645	2.1935	3.9635	3.3200	3.4784	1.0955	2.4617	2.3195	4.8891	3.3854	4.3032		2.5117	2.8952	4.4591	4.2084	3.8188	1.7527
H13	1.0961	3.5145	3.5144	3.8230	2.1685	2.1684	1.7531	4.2072	4.2084	3.8079	2.5125	2.5117		4.1487	4.1473	4.9126	2.4395	2.4399
H14	3.2986	1.0969	2.8250	2.1499	3.3993	2.1840	3.8295	1.7527	3.8188	3.0554	4.4617	2.8952	4.1487		2.6748	2.4395	3.5246	2.2907
H15	3.2973	2.8240	1.0969	2.1498	2.1840	3.3961	3.8292	3.8185	1.7527	3.0555	2.8963	4.4591	4.1473	2.6748		2.4399	2.2907	3.5187
H16	3.8230	2.1685	2.1684	1.0961	3.5145	3.5144	3.8079	2.5125	2.5117	1.7531	4.2072	4.2084	4.9126	2.4395	2.4399		4.1487	4.1473
H17	2.1499	3.3993	2.1840	3.2986	1.0969	2.8250	3.0554	4.4617	2.8952	3.8295	1.7527	3.8188	2.4395	3.5246	2.2907	4.1487		2.6748
H18	2.1498	2.1840	3.3961	3.2973	2.8240	1.0969	3.0555	2.8963	4.4591	3.8292	3.8185	1.7527	2.4399	2.2907	3.5187	4.1473	2.6748

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	59.747	C1	C5	H11	109.643
C1	C5	H17	108.242	C1	C6	C3	59.766
C1	C6	H12	109.465	C1	C6	H18	108.680
C2	C4	C3	111.348	C2	C4	H10	109.944
C2	C4	H16	109.974	C2	C5	H11	150.273
C2	C5	H17	103.465	C3	C4	H10	109.556
C3	C4	H16	109.714	C3	C6	H12	150.401
C3	C6	H18	103.434	C4	C2	C5	59.747
C4	C2	H8	109.643	C4	C2	H14	108.242
C4	C3	C6	59.766	C4	C3	H9	109.465
C4	C3	H15	108.680	C5	C1	C6	111.348
C5	C1	H7	109.944	C5	C1	H13	109.974
C5	C2	H8	150.273	C5	C2	H14	103.465
C6	C1	H7	109.556	C6	C1	H13	109.714
C6	C3	H9	150.401	C6	C3	H15	103.434
H7	C1	H13	106.171	H8	C2	H14	106.261
H9	C3	H15	106.165	H10	C4	H16	106.171
H11	C5	H17	106.261	H12	C6	H18	106.165

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	C	-0.137
3	C	-0.137
4	C	-0.091
5	C	-0.137
6	C	-0.137
7	H	0.049
8	H	0.066
9	H	0.066
10	H	0.049
11	H	0.066
12	H	0.066
13	H	0.067
14	H	0.058
15	H	0.058
16	H	0.067
17	H	0.058
18	H	0.058

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	0.045	0.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.557	-0.001	0.000
y	-0.001	-40.698	0.000
z	0.000	0.000	-39.772

Traceless
	x	y	z
x	-0.322	-0.001	0.000
y	-0.001	-0.533	0.000
z	0.000	0.000	0.855

Polar
3z²-r²	1.711
x²-y²	0.141
xy	-0.001
xz	0.000
yz	0.000

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

	x	y	z
x	10.916	0.000	0.000
y	0.000	10.903	0.000
z	0.000	0.000	9.426

<r²> (average value of r²) Å²

<r²>	166.214
(<r²>)^1/2	12.892

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)