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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-235.887078
Energy at 298.15K	-235.901611
Nuclear repulsion energy	256.379355

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3085	2952	0.00
2	A_1g	3028	2897	0.00
3	A_1g	1508	1443	0.00
4	A_1g	1182	1131	0.00
5	A_1g	820	785	0.00
6	A_1g	377	361	0.00
7	A_1u	1381	1321	0.00
8	A_1u	1137	1088	0.00
9	A_1u	1120	1072	0.00
10	A_2g	1346	1288	0.00
11	A_2g	1074	1028	0.00
12	A_2u	3093	2959	135.65
13	A_2u	3035	2904	79.28
14	A_2u	1492	1428	18.44
15	A_2u	1046	1001	2.82
16	A_2u	514	492	0.85
17	E_g	3085	2951	0.00
17	E_g	3085	2951	0.00
18	E_g	3032	2901	0.00
18	E_g	3032	2901	0.00
19	E_g	1480	1416	0.00
19	E_g	1480	1416	0.00
20	E_g	1386	1326	0.00
20	E_g	1386	1326	0.00
21	E_g	1302	1245	0.00
21	E_g	1302	1245	0.00
22	E_g	1053	1008	0.00
22	E_g	1053	1008	0.00
23	E_g	791	757	0.00
23	E_g	791	757	0.00
24	E_g	424	406	0.00
24	E_g	424	406	0.00
25	E_u	3082	2948	109.86
25	E_u	3082	2948	109.86
26	E_u	3026	2895	31.58
26	E_u	3026	2895	31.58
27	E_u	1487	1422	6.84
27	E_u	1487	1422	6.83
28	E_u	1387	1327	0.00
28	E_u	1387	1327	0.00
29	E_u	1288	1233	1.59
29	E_u	1288	1233	1.59
30	E_u	916	876	1.76
30	E_u	916	876	1.76
31	E_u	882	844	3.05
31	E_u	882	844	3.05
32	E_u	229	219	0.00
32	E_u	229	219	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37470.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35848.4 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 mPW1PW91/6-311G**

A	B	C
0.14452	0.14452	0.08252

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.457	0.229
C2	-1.262	0.729	0.229
C3	1.262	0.729	0.229
C4	0.000	1.457	-0.229
C5	-1.262	-0.729	-0.229
C6	1.262	-0.729	-0.229
H7	0.000	-1.521	1.324
H8	-1.318	0.761	1.324
H9	1.318	0.761	1.324
H10	0.000	1.521	-1.324
H11	-1.318	-0.761	-1.324
H12	1.318	-0.761	-1.324
H13	0.000	-2.486	-0.142
H14	-2.153	1.243	-0.142
H15	2.153	1.243	-0.142
H16	0.000	2.486	0.142
H17	-2.153	-1.243	0.142
H18	2.153	-1.243	0.142

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5241	2.5241	2.9503	1.5276	1.5276	1.0973	2.8028	2.8028	3.3595	2.1528	2.1528	1.0941	3.4738	3.4738	3.9447	2.1657	2.1657
C2	2.5241		2.5241	1.5276	1.5276	2.9503	2.8028	1.0973	2.8028	2.1528	2.1528	3.3595	3.4738	1.0941	3.4738	2.1657	2.1657	3.9447
C3	2.5241	2.5241		1.5276	2.9503	1.5276	2.8028	2.8028	1.0973	2.1528	3.3595	2.1528	3.4738	3.4738	1.0941	2.1657	3.9447	2.1657
C4	2.9503	1.5276	1.5276		2.5241	2.5241	3.3595	2.1528	2.1528	1.0973	2.8028	2.8028	3.9447	2.1657	2.1657	1.0941	3.4738	3.4738
C5	1.5276	1.5276	2.9503	2.5241		2.5241	2.1528	2.1528	3.3595	2.8028	1.0973	2.8028	2.1657	2.1657	3.9447	3.4738	1.0941	3.4738
C6	1.5276	2.9503	1.5276	2.5241	2.5241		2.1528	3.3595	2.1528	2.8028	2.8028	1.0973	2.1657	3.9447	2.1657	3.4738	3.4738	1.0941
H7	1.0973	2.8028	2.8028	3.3595	2.1528	2.1528		2.6353	2.6353	4.0344	3.0548	3.0548	1.7555	3.7988	3.7988	4.1787	2.4724	2.4724
H8	2.8028	1.0973	2.8028	2.1528	2.1528	3.3595	2.6353		2.6353	3.0548	3.0548	4.0344	3.7988	1.7555	3.7988	2.4724	2.4724	4.1787
H9	2.8028	2.8028	1.0973	2.1528	3.3595	2.1528	2.6353	2.6353		3.0548	4.0344	3.0548	3.7988	3.7988	1.7555	2.4724	4.1787	2.4724
H10	3.3595	2.1528	2.1528	1.0973	2.8028	2.8028	4.0344	3.0548	3.0548		2.6353	2.6353	4.1787	2.4724	2.4724	1.7555	3.7988	3.7988
H11	2.1528	2.1528	3.3595	2.8028	1.0973	2.8028	3.0548	3.0548	4.0344	2.6353		2.6353	2.4724	2.4724	4.1787	3.7988	1.7555	3.7988
H12	2.1528	3.3595	2.1528	2.8028	2.8028	1.0973	3.0548	4.0344	3.0548	2.6353	2.6353		2.4724	4.1787	2.4724	3.7988	3.7988	1.7555
H13	1.0941	3.4738	3.4738	3.9447	2.1657	2.1657	1.7555	3.7988	3.7988	4.1787	2.4724	2.4724		4.3067	4.3067	4.9811	2.5027	2.5027
H14	3.4738	1.0941	3.4738	2.1657	2.1657	3.9447	3.7988	1.7555	3.7988	2.4724	2.4724	4.1787	4.3067		4.3067	2.5027	2.5027	4.9811
H15	3.4738	3.4738	1.0941	2.1657	3.9447	2.1657	3.7988	3.7988	1.7555	2.4724	4.1787	2.4724	4.3067	4.3067		2.5027	4.9811	2.5027
H16	3.9447	2.1657	2.1657	1.0941	3.4738	3.4738	4.1787	2.4724	2.4724	1.7555	3.7988	3.7988	4.9811	2.5027	2.5027		4.3067	4.3067
H17	2.1657	2.1657	3.9447	3.4738	1.0941	3.4738	2.4724	2.4724	4.1787	3.7988	1.7555	3.7988	2.5027	2.5027	4.9811	4.3067		4.3067
H18	2.1657	3.9447	2.1657	3.4738	3.4738	1.0941	2.4724	4.1787	2.4724	3.7988	3.7988	1.7555	2.5027	4.9811	2.5027	4.3067	4.3067

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.417	C1	C5	H11	109.101
C1	C5	H17	110.306	C1	C6	C3	111.417
C1	C6	H12	109.101	C1	C6	H18	110.306
C2	C4	C3	111.417	C2	C4	H10	109.101
C2	C4	H16	110.306	C2	C5	H11	109.101
C2	C5	H17	110.306	C3	C4	H10	109.101
C3	C4	H16	110.306	C3	C6	H12	109.101
C3	C6	H18	110.306	C4	C2	C5	111.417
C4	C2	H8	109.101	C4	C2	H14	110.306
C4	C3	C6	111.417	C4	C3	H9	109.101
C4	C3	H15	110.306	C5	C1	C6	111.417
C5	C1	H7	109.101	C5	C1	H13	110.306
C5	C2	H8	109.101	C5	C2	H14	110.306
C6	C1	H7	109.101	C6	C1	H13	110.306
C6	C3	H9	109.101	C6	C3	H15	110.306
H7	C1	H13	106.471	H8	C2	H14	106.471
H9	C3	H15	106.471	H10	C4	H16	106.471
H11	C5	H17	106.471	H12	C6	H18	106.471

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.245
2	C	-0.245
3	C	-0.245
4	C	-0.245
5	C	-0.245
6	C	-0.245
7	H	0.121
8	H	0.121
9	H	0.121
10	H	0.121
11	H	0.121
12	H	0.121
13	H	0.124
14	H	0.124
15	H	0.124
16	H	0.124
17	H	0.124
18	H	0.124

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	-40.172	0.000	0.000
y	0.000	-40.172	0.000
z	0.000	0.000	-39.682

Traceless
	x	y	z
x	-0.245	0.000	0.000
y	0.000	-0.245	0.000
z	0.000	0.000	0.490

Polar
3z²-r²	0.980
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	10.167	0.000	0.000
y	0.000	10.167	0.000
z	0.000	0.000	8.953

<r²> (average value of r²) Å²

<r²>	164.960
(<r²>)^1/2	12.844

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-235.877032
Energy at 298.15K	-235.891339
Nuclear repulsion energy	256.643101

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	2973	110.56
2	A	3097	2963	0.00
3	A	3079	2945	14.19
4	A	3053	2921	0.00
5	A	3048	2916	60.38
6	A	3042	2911	0.00
7	A	1522	1456	0.00
8	A	1506	1440	13.94
9	A	1487	1423	0.00
10	A	1387	1327	0.00
11	A	1361	1302	0.06
12	A	1339	1281	0.41
13	A	1302	1245	0.00
14	A	1276	1221	0.00
15	A	1262	1208	0.32
16	A	1070	1024	0.47
17	A	1045	1000	0.00
18	A	943	902	0.00
19	A	905	866	0.01
20	A	823	787	0.00
21	A	782	748	2.77
22	A	468	448	0.00
23	A	428	409	0.42
24	A	274	262	0.00
25	A	108	103	0.04
26	B	3101	2967	72.91
27	B	3092	2958	61.87
28	B	3081	2948	39.49
29	B	3054	2922	70.12
30	B	3042	2910	10.67
31	B	3033	2902	24.90
32	B	1503	1438	6.45
33	B	1496	1431	4.98
34	B	1487	1423	0.22
35	B	1382	1322	0.09
36	B	1380	1320	0.17
37	B	1378	1318	0.42
38	B	1315	1258	1.81
39	B	1178	1127	1.73
40	B	1151	1101	0.21
41	B	1127	1079	0.01
42	B	1116	1068	0.02
43	B	1022	978	1.67
44	B	888	849	2.33
45	B	879	841	1.60
46	B	766	732	1.68
47	B	550	527	0.67
48	B	244	233	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37488.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35865.1 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 mPW1PW91/6-311G**

A	B	C
0.14761	0.13976	0.08537

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.216	-0.659	0.385
C2	0.000	1.518	-0.000
C3	1.216	-0.659	-0.385
C4	1.216	0.659	0.385
C5	-0.000	-1.518	-0.000
C6	-1.216	0.659	-0.385
H7	-1.194	-0.440	1.458
H8	-0.259	2.176	0.836
H9	2.142	-1.213	-0.208
H10	1.194	0.440	1.458
H11	0.259	-2.176	0.836
H12	-2.142	1.213	-0.208
H13	-2.142	-1.213	0.208
H14	0.259	2.175	-0.836
H15	1.194	-0.440	-1.458
H16	2.142	1.213	0.208
H17	-0.259	-2.175	-0.836
H18	-1.194	0.440	-1.458

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5234	2.5517	2.7665	1.5385	1.5256	1.0957	3.0252	3.4548	2.8577	2.1637	2.1706	1.0930	3.4204	3.0421	3.8485	2.1694	2.1455
C2	2.5234		2.5233	1.5385	3.0369	1.5385	2.7176	1.0942	3.4773	2.1715	3.7962	2.1733	3.4773	1.0942	2.7175	2.1733	3.7959	2.1715
C3	2.5517	2.5233		1.5256	1.5385	2.7666	3.0419	3.4204	1.0930	2.1455	2.1695	3.8486	3.4549	3.0249	1.0957	2.1706	2.1637	2.8579
C4	2.7665	1.5385	1.5256		2.5234	2.5517	2.8577	2.1637	2.1706	1.0957	3.0252	3.4548	3.8485	2.1694	2.1455	1.0930	3.4204	3.0421
C5	1.5385	3.0369	1.5385	2.5234		2.5233	2.1715	3.7962	2.1733	2.7176	1.0942	3.4773	2.1733	3.7959	2.1715	3.4773	1.0942	2.7175
C6	1.5256	1.5385	2.7666	2.5517	2.5233		2.1455	2.1695	3.8486	3.0419	3.4204	1.0930	2.1706	2.1637	2.8579	3.4549	3.0249	1.0957
H7	1.0957	2.7176	3.0419	2.8577	2.1715	2.1455		2.8460	3.8078	2.5440	2.3478	2.5313	1.7491	3.7698	3.7690	3.9265	3.0246	3.0459
H8	3.0252	1.0942	3.4204	2.1637	3.7962	2.1695	2.8460		4.2822	2.3478	4.3819	2.3577	3.9269	1.7501	3.7697	2.6615	4.6608	3.0246
H9	3.4548	3.4773	1.0930	2.1706	2.1733	3.8486	3.8078	4.2822		2.5313	2.3577	4.9228	4.3034	3.9266	1.7490	2.4619	2.6616	3.9268
H10	2.8577	2.1715	2.1455	1.0957	2.7176	3.0419	2.5440	2.3478	2.5313		2.8460	3.8078	3.9265	3.0246	3.0459	1.7491	3.7698	3.7690
H11	2.1637	3.7962	2.1695	3.0252	1.0942	3.4204	2.3478	4.3819	2.3577	2.8460		4.2822	2.6615	4.6608	3.0246	3.9269	1.7501	3.7697
H12	2.1706	2.1733	3.8486	3.4548	3.4773	1.0930	2.5313	2.3577	4.9228	3.8078	4.2822		2.4619	2.6616	3.9268	4.3034	3.9266	1.7490
H13	1.0930	3.4773	3.4549	3.8485	2.1733	2.1706	1.7491	3.9269	4.3034	3.9265	2.6615	2.4619		4.2821	3.8081	4.9228	2.3577	2.5312
H14	3.4204	1.0942	3.0249	2.1694	3.7959	2.1637	3.7698	1.7501	3.9266	3.0246	4.6608	2.6616	4.2821		2.8456	2.3577	4.3812	2.3477
H15	3.0421	2.7175	1.0957	2.1455	2.1715	2.8579	3.7690	3.7697	1.7490	3.0459	3.0246	3.9268	3.8081	2.8456		2.5312	2.3477	2.5445
H16	3.8485	2.1733	2.1706	1.0930	3.4773	3.4549	3.9265	2.6615	2.4619	1.7491	3.9269	4.3034	4.9228	2.3577	2.5312		4.2821	3.8081
H17	2.1694	3.7959	2.1637	3.4204	1.0942	3.0249	3.0246	4.6608	2.6616	3.7698	1.7501	3.9266	2.3577	4.3812	2.3477	4.2821		2.8456
H18	2.1455	2.1715	2.8579	3.0421	2.7175	1.0957	3.0459	3.0246	3.9268	3.7690	3.7697	1.7490	2.5312	2.3477	2.5445	3.8081	2.8456

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.024	C1	C5	H11	109.382
C1	C5	H17	109.828	C1	C6	C3	65.726
C1	C6	H12	110.893	C1	C6	H18	108.757
C2	C4	C3	110.874	C2	C4	H10	109.901
C2	C4	H16	110.198	C2	C5	H11	126.908
C2	C5	H17	126.888	C3	C4	H10	108.760
C3	C4	H16	110.892	C3	C6	H12	170.372
C3	C6	H18	83.494	C4	C2	C5	56.024
C4	C2	H8	109.382	C4	C2	H14	109.828
C4	C3	C6	65.726	C4	C3	H9	110.893
C4	C3	H15	108.757	C5	C1	C6	110.874
C5	C1	H7	109.901	C5	C1	H13	110.198
C5	C2	H8	126.908	C5	C2	H14	126.888
C6	C1	H7	108.760	C6	C1	H13	110.892
C6	C3	H9	170.372	C6	C3	H15	83.494
H7	C1	H13	106.092	H8	C2	H14	106.204
H9	C3	H15	106.090	H10	C4	H16	106.092
H11	C5	H17	106.204	H12	C6	H18	106.090

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.274
2	C	-0.211
3	C	-0.274
4	C	-0.274
5	C	-0.211
6	C	-0.274
7	H	0.128
8	H	0.125
9	H	0.127
10	H	0.128
11	H	0.125
12	H	0.127
13	H	0.127
14	H	0.125
15	H	0.128
16	H	0.127
17	H	0.125
18	H	0.128

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	-39.992	0.000	0.000
y	0.000	-40.311	0.000
z	0.000	0.000	-39.566

Traceless
	x	y	z
x	-0.053	0.000	0.000
y	0.000	-0.532	0.000
z	0.000	0.000	0.585

Polar
3z²-r²	1.170
x²-y²	0.320
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	9.969	0.000	0.000
y	0.000	10.113	0.000
z	0.000	0.000	8.860

<r²> (average value of r²) Å²

<r²>	163.478
(<r²>)^1/2	12.786

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)