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 HF/cc-pVDZ

	hartrees
Energy at 0K	-234.223905
Energy at 298.15K	-234.238837
Nuclear repulsion energy	255.903990

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3210	2914	0.00
2	A_1g	3158	2868	0.00
3	A_1g	1617	1468	0.00
4	A_1g	1280	1162	0.00
5	A_1g	854	775	0.00
6	A_1g	406	369	0.00
7	A_1u	1501	1363	0.00
8	A_1u	1227	1114	0.00
9	A_1u	1177	1069	0.00
10	A_2g	1447	1314	0.00
11	A_2g	1143	1038	0.00
12	A_2u	3217	2921	198.15
13	A_2u	3155	2865	84.01
14	A_2u	1593	1447	11.37
15	A_2u	1125	1022	2.38
16	A_2u	560	508	0.62
17	E_g	3205	2910	0.00
17	E_g	3205	2910	0.00
18	E_g	3154	2864	0.00
18	E_g	3154	2864	0.00
19	E_g	1583	1437	0.00
19	E_g	1583	1437	0.00
20	E_g	1508	1369	0.00
20	E_g	1508	1369	0.00
21	E_g	1391	1263	0.00
21	E_g	1391	1263	0.00
22	E_g	1105	1003	0.00
22	E_g	1105	1003	0.00
23	E_g	854	775	0.00
23	E_g	854	775	0.00
24	E_g	460	418	0.00
24	E_g	460	418	0.00
25	E_u	3203	2908	156.15
25	E_u	3203	2908	156.15
26	E_u	3153	2863	32.01
26	E_u	3153	2863	32.01
27	E_u	1595	1448	3.34
27	E_u	1595	1448	3.34
28	E_u	1494	1357	1.42
28	E_u	1494	1357	1.42
29	E_u	1379	1252	2.59
29	E_u	1379	1252	2.59
30	E_u	985	894	0.86
30	E_u	985	894	0.86
31	E_u	923	838	1.24
31	E_u	923	838	1.24
32	E_u	250	227	0.00
32	E_u	250	227	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39574.5 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 35933.7 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 HF/cc-pVDZ

A	B	C
0.14389	0.14389	0.08205

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.462	0.228
C2	-1.266	0.731	0.228
C3	1.266	0.731	0.228
C4	0.000	1.462	-0.228
C5	-1.266	-0.731	-0.228
C6	1.266	-0.731	-0.228
H7	0.000	-1.534	1.322
H8	-1.329	0.767	1.322
H9	1.329	0.767	1.322
H10	0.000	1.534	-1.322
H11	-1.329	-0.767	-1.322
H12	1.329	-0.767	-1.322
H13	0.000	-2.487	-0.151
H14	-2.154	1.244	-0.151
H15	2.154	1.244	-0.151
H16	0.000	2.487	0.151
H17	-2.154	-1.244	0.151
H18	2.154	-1.244	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		2.5315	2.5315	2.9583	1.5308	1.5308	1.0965	2.8159	2.8159	3.3727	2.1559	2.1559	1.0935	3.4788	3.4788	3.9497	2.1665	2.1665
C2	2.5315		2.5315	1.5308	1.5308	2.9583	2.8159	1.0965	2.8159	2.1559	2.1559	3.3727	3.4788	1.0935	3.4788	2.1665	2.1665	3.9497
C3	2.5315	2.5315		1.5308	2.9583	1.5308	2.8159	2.8159	1.0965	2.1559	3.3727	2.1559	3.4788	3.4788	1.0935	2.1665	3.9497	2.1665
C4	2.9583	1.5308	1.5308		2.5315	2.5315	3.3727	2.1559	2.1559	1.0965	2.8159	2.8159	3.9497	2.1665	2.1665	1.0935	3.4788	3.4788
C5	1.5308	1.5308	2.9583	2.5315		2.5315	2.1559	2.1559	3.3727	2.8159	1.0965	2.8159	2.1665	2.1665	3.9497	3.4788	1.0935	3.4788
C6	1.5308	2.9583	1.5308	2.5315	2.5315		2.1559	3.3727	2.1559	2.8159	2.8159	1.0965	2.1665	3.9497	2.1665	3.4788	3.4788	1.0935
H7	1.0965	2.8159	2.8159	3.3727	2.1559	2.1559		2.6574	2.6574	4.0500	3.0563	3.0563	1.7541	3.8113	3.8113	4.1887	2.4689	2.4689
H8	2.8159	1.0965	2.8159	2.1559	2.1559	3.3727	2.6574		2.6574	3.0563	3.0563	4.0500	3.8113	1.7541	3.8113	2.4689	2.4689	4.1887
H9	2.8159	2.8159	1.0965	2.1559	3.3727	2.1559	2.6574	2.6574		3.0563	4.0500	3.0563	3.8113	3.8113	1.7541	2.4689	4.1887	2.4689
H10	3.3727	2.1559	2.1559	1.0965	2.8159	2.8159	4.0500	3.0563	3.0563		2.6574	2.6574	4.1887	2.4689	2.4689	1.7541	3.8113	3.8113
H11	2.1559	2.1559	3.3727	2.8159	1.0965	2.8159	3.0563	3.0563	4.0500	2.6574		2.6574	2.4689	2.4689	4.1887	3.8113	1.7541	3.8113
H12	2.1559	3.3727	2.1559	2.8159	2.8159	1.0965	3.0563	4.0500	3.0563	2.6574	2.6574		2.4689	4.1887	2.4689	3.8113	3.8113	1.7541
H13	1.0935	3.4788	3.4788	3.9497	2.1665	2.1665	1.7541	3.8113	3.8113	4.1887	2.4689	2.4689		4.3084	4.3084	4.9841	2.5057	2.5057
H14	3.4788	1.0935	3.4788	2.1665	2.1665	3.9497	3.8113	1.7541	3.8113	2.4689	2.4689	4.1887	4.3084		4.3084	2.5057	2.5057	4.9841
H15	3.4788	3.4788	1.0935	2.1665	3.9497	2.1665	3.8113	3.8113	1.7541	2.4689	4.1887	2.4689	4.3084	4.3084		2.5057	4.9841	2.5057
H16	3.9497	2.1665	2.1665	1.0935	3.4788	3.4788	4.1887	2.4689	2.4689	1.7541	3.8113	3.8113	4.9841	2.5057	2.5057		4.3084	4.3084
H17	2.1665	2.1665	3.9497	3.4788	1.0935	3.4788	2.4689	2.4689	4.1887	3.8113	1.7541	3.8113	2.5057	2.5057	4.9841	4.3084		4.3084
H18	2.1665	3.9497	2.1665	3.4788	3.4788	1.0935	2.4689	4.1887	2.4689	3.8113	3.8113	1.7541	2.5057	4.9841	2.5057	4.3084	4.3084

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.554	C1	C5	H11	109.169
C1	C5	H17	110.180	C1	C6	C3	111.554
C1	C6	H12	109.169	C1	C6	H18	110.180
C2	C4	C3	111.554	C2	C4	H10	109.169
C2	C4	H16	110.180	C2	C5	H11	109.169
C2	C5	H17	110.180	C3	C4	H10	109.169
C3	C4	H16	110.180	C3	C6	H12	109.169
C3	C6	H18	110.180	C4	C2	C5	111.554
C4	C2	H8	109.169	C4	C2	H14	110.180
C4	C3	C6	111.554	C4	C3	H9	109.169
C4	C3	H15	110.180	C5	C1	C6	111.554
C5	C1	H7	109.169	C5	C1	H13	110.180
C5	C2	H8	109.169	C5	C2	H14	110.180
C6	C1	H7	109.169	C6	C1	H13	110.180
C6	C3	H9	109.169	C6	C3	H15	110.180
H7	C1	H13	106.446	H8	C2	H14	106.446
H9	C3	H15	106.446	H10	C4	H16	106.446
H11	C5	H17	106.446	H12	C6	H18	106.446

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.041	0.064
2	C	-0.041	0.066
3	C	-0.041	0.066
4	C	-0.041	0.065
5	C	-0.041	0.065
6	C	-0.041	0.063
7	H	0.020	-0.030
8	H	0.020	-0.035
9	H	0.020	-0.029
10	H	0.020	-0.036
11	H	0.020	-0.029
12	H	0.020	-0.036
13	H	0.020	-0.035
14	H	0.020	-0.029
15	H	0.020	-0.035
16	H	0.020	-0.029
17	H	0.020	-0.035
18	H	0.020	-0.030

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	-40.867	0.000	0.000
y	0.000	-40.867	0.000
z	0.000	0.000	-40.138

Traceless
	x	y	z
x	-0.365	0.000	0.000
y	0.000	-0.365	0.000
z	0.000	0.000	0.729

Polar
3z²-r²	1.458
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	9.566	0.000	0.000
y	0.000	9.566	0.000
z	0.000	0.000	8.499

<r²> (average value of r²) Å²

<r²>	166.003
(<r²>)^1/2	12.884

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-234.212637
Energy at 298.15K	-234.227292
Nuclear repulsion energy	256.026611

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	2934	167.03
2	A	3218	2922	0.00
3	A	3196	2902	13.34
4	A	3182	2889	0.00
5	A	3170	2878	67.98
6	A	3164	2873	0.00
7	A	1625	1475	0.00
8	A	1604	1457	8.23
9	A	1584	1438	0.00
10	A	1509	1370	0.00
11	A	1480	1344	0.03
12	A	1439	1307	0.40
13	A	1389	1261	0.00
14	A	1367	1241	0.00
15	A	1353	1228	0.32
16	A	1127	1023	0.21
17	A	1100	999	0.00
18	A	1009	916	0.00
19	A	968	879	0.00
20	A	855	776	0.00
21	A	833	756	2.25
22	A	499	453	0.00
23	A	455	413	0.28
24	A	293	266	0.00
25	A	122	110	0.05
26	B	3222	2926	97.51
27	B	3212	2916	89.86
28	B	3201	2907	64.92
29	B	3180	2888	84.07
30	B	3159	2869	13.29
31	B	3159	2868	24.88
32	B	1604	1457	3.32
33	B	1600	1453	2.20
34	B	1584	1438	0.18
35	B	1492	1355	1.52
36	B	1490	1353	1.04
37	B	1489	1352	2.50
38	B	1402	1273	1.68
39	B	1270	1153	1.81
40	B	1242	1128	0.05
41	B	1190	1081	0.01
42	B	1184	1075	0.09
43	B	1098	997	0.98
44	B	929	843	1.24
45	B	920	835	0.88
46	B	817	742	0.44
47	B	594	540	0.25
48	B	254	231	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39531.2 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 35894.3 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 HF/cc-pVDZ

A	B	C
0.14662	0.13923	0.08459

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.392	0.018	0.379
C2	0.743	1.328	-0.000
C3	0.743	-1.177	-0.379
C4	1.392	-0.018	0.379
C5	-0.743	-1.328	-0.000
C6	-0.743	1.177	-0.379
H7	-1.282	0.195	1.454
H8	0.845	2.025	0.837
H9	1.276	-2.111	-0.185
H10	1.282	-0.195	1.454
H11	-0.845	-2.025	0.837
H12	-1.276	2.111	-0.185
H13	-2.467	-0.015	0.186
H14	1.284	1.777	-0.838
H15	0.837	-0.991	-1.454
H16	2.467	0.015	0.186
H17	-1.284	-1.777	-0.838
H18	-0.837	0.991	-1.454

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5333	2.5617	2.7837	1.5418	1.5285	1.0949	3.0390	3.4601	2.8893	2.1641	2.1704	1.0927	3.4258	3.0570	3.8633	2.1720	2.1477
C2	2.5333		2.5333	1.5418	3.0439	1.5418	2.7386	1.0936	3.4849	2.1735	3.8030	2.1743	3.4849	1.0936	2.7385	2.1742	3.8022	2.1735
C3	2.5617	2.5333		1.5285	1.5418	2.7841	3.0565	3.4260	1.0927	2.1478	2.1720	3.8636	3.4603	3.0383	1.0949	2.1703	2.1641	2.8901
C4	2.7837	1.5418	1.5285		2.5333	2.5617	2.8893	2.1641	2.1704	1.0949	3.0390	3.4601	3.8633	2.1720	2.1477	1.0927	3.4258	3.0570
C5	1.5418	3.0439	1.5418	2.5333		2.5333	2.1735	3.8030	2.1743	2.7386	1.0936	3.4849	2.1742	3.8022	2.1735	3.4849	1.0936	2.7385
C6	1.5285	1.5418	2.7841	2.5617	2.5333		2.1478	2.1720	3.8636	3.0565	3.4260	1.0927	2.1703	2.1641	2.8901	3.4603	3.0383	1.0949
H7	1.0949	2.7386	3.0565	2.8893	2.1735	2.1478		2.8723	3.8143	2.5928	2.3451	2.5217	1.7481	3.7869	3.7882	3.9610	3.0237	3.0474
H8	3.0390	1.0936	3.4260	2.1641	3.8030	2.1720	2.8723		4.2819	2.3451	4.3876	2.3560	3.9433	1.7486	3.7868	2.6630	4.6682	3.0235
H9	3.4601	3.4849	1.0927	2.1704	2.1743	3.8636	3.8143	4.2819		2.5217	2.3560	4.9337	4.3059	3.9428	1.7481	2.4650	2.6635	3.9619
H10	2.8893	2.1735	2.1478	1.0949	2.7386	3.0565	2.5928	2.3451	2.5217		2.8723	3.8143	3.9610	3.0237	3.0474	1.7481	3.7869	3.7882
H11	2.1641	3.8030	2.1720	3.0390	1.0936	3.4260	2.3451	4.3876	2.3560	2.8723		4.2819	2.6630	4.6682	3.0235	3.9433	1.7486	3.7868
H12	2.1704	2.1743	3.8636	3.4601	3.4849	1.0927	2.5217	2.3560	4.9337	3.8143	4.2819		2.4650	2.6635	3.9619	4.3059	3.9428	1.7481
H13	1.0927	3.4849	3.4603	3.8633	2.1742	2.1703	1.7481	3.9433	4.3059	3.9610	2.6630	2.4650		4.2817	3.8152	4.9335	2.3562	2.5217
H14	3.4258	1.0936	3.0383	2.1720	3.8022	2.1641	3.7869	1.7486	3.9428	3.0237	4.6682	2.6635	4.2817		2.8713	2.3562	4.3858	2.3447
H15	3.0570	2.7385	1.0949	2.1477	2.1735	2.8901	3.7882	3.7868	1.7481	3.0474	3.0235	3.9619	3.8152	2.8713		2.5217	2.3447	2.5943
H16	3.8633	2.1742	2.1703	1.0927	3.4849	3.4603	3.9610	2.6630	2.4650	1.7481	3.9433	4.3059	4.9335	2.3562	2.5217		4.2817	3.8152
H17	2.1720	3.8022	2.1641	3.4258	1.0936	3.0383	3.0237	4.6682	2.6635	3.7869	1.7486	3.9428	2.3562	4.3858	2.3447	4.2817		2.8713
H18	2.1477	2.1735	2.8901	3.0570	2.7385	1.0949	3.0474	3.0235	3.9619	3.7882	3.7868	1.7481	2.5217	2.3447	2.5943	3.8152	2.8713

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.178	C1	C5	H11	109.226
C1	C5	H17	109.841	C1	C6	C3	65.531
C1	C6	H12	110.688	C1	C6	H18	108.778
C2	C4	C3	111.196	C2	C4	H10	109.879
C2	C4	H16	110.071	C2	C5	H11	126.948
C2	C5	H17	126.889	C3	C4	H10	108.780
C3	C4	H16	110.687	C3	C6	H12	169.495
C3	C6	H18	84.380	C4	C2	C5	56.178
C4	C2	H8	109.226	C4	C2	H14	109.841
C4	C3	C6	65.531	C4	C3	H9	110.688
C4	C3	H15	108.778	C5	C1	C6	111.196
C5	C1	H7	109.879	C5	C1	H13	110.071
C5	C2	H8	126.948	C5	C2	H14	126.889
C6	C1	H7	108.780	C6	C1	H13	110.687
C6	C3	H9	169.495	C6	C3	H15	84.380
H7	C1	H13	106.089	H8	C2	H14	106.163
H9	C3	H15	106.090	H10	C4	H16	106.089
H11	C5	H17	106.163	H12	C6	H18	106.090

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.057
2	C	-0.024
3	C	-0.057
4	C	-0.057
5	C	-0.024
6	C	-0.057
7	H	0.023
8	H	0.023
9	H	0.023
10	H	0.023
11	H	0.023
12	H	0.023
13	H	0.023
14	H	0.023
15	H	0.023
16	H	0.023
17	H	0.023
18	H	0.023

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	-40.758	-0.131	0.000
y	-0.131	-40.919	0.000
z	0.000	0.000	-40.060

Traceless
	x	y	z
x	-0.269	-0.131	0.000
y	-0.131	-0.510	0.000
z	0.000	0.000	0.779

Polar
3z²-r²	1.557
x²-y²	0.160
xy	-0.131
xz	0.000
yz	0.000

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

	x	y	z
x	9.450	0.034	0.000
y	0.034	9.492	0.000
z	0.000	0.000	8.438

<r²> (average value of r²) Å²

<r²>	164.793
(<r²>)^1/2	12.837

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: HF/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: HF/cc-pVDZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)