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 B3PW91/6-31G*

	hartrees
Energy at 0K	-235.799891
Energy at 298.15K	-235.814386
Nuclear repulsion energy	255.657560

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3085	2951	0.00
2	A_1g	3031	2900	0.00
3	A_1g	1533	1467	0.00
4	A_1g	1191	1139	0.00
5	A_1g	820	784	0.00
6	A_1g	379	363	0.00
7	A_1u	1392	1332	0.00
8	A_1u	1141	1091	0.00
9	A_1u	1120	1071	0.00
10	A_2g	1355	1296	0.00
11	A_2g	1078	1031	0.00
12	A_2u	3094	2960	140.44
13	A_2u	3036	2904	70.37
14	A_2u	1516	1450	15.58
15	A_2u	1048	1002	1.92
16	A_2u	518	496	0.60
17	E_g	3086	2952	0.00
17	E_g	3086	2952	0.00
18	E_g	3034	2902	0.00
18	E_g	3034	2902	0.00
19	E_g	1503	1438	0.00
19	E_g	1503	1438	0.00
20	E_g	1399	1338	0.00
20	E_g	1399	1338	0.00
21	E_g	1307	1250	0.00
21	E_g	1307	1250	0.00
22	E_g	1053	1007	0.00
22	E_g	1053	1007	0.00
23	E_g	797	762	0.00
23	E_g	797	762	0.00
24	E_g	425	407	0.00
24	E_g	425	407	0.00
25	E_u	3082	2948	109.32
25	E_u	3082	2948	109.32
26	E_u	3029	2898	35.79
26	E_u	3029	2898	35.79
27	E_u	1511	1445	4.35
27	E_u	1511	1445	4.35
28	E_u	1398	1337	1.16
28	E_u	1398	1337	1.16
29	E_u	1297	1240	2.77
29	E_u	1297	1240	2.77
30	E_u	922	882	2.45
30	E_u	922	882	2.45
31	E_u	882	844	1.93
31	E_u	882	844	1.93
32	E_u	230	220	0.03
32	E_u	230	220	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37619.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35990.4 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 B3PW91/6-31G*

A	B	C
0.14372	0.14372	0.08206

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.461	0.229
C2	-1.265	0.731	0.229
C3	1.265	0.731	0.229
C4	0.000	1.461	-0.229
C5	-1.265	-0.731	-0.229
C6	1.265	-0.731	-0.229
H7	0.000	-1.527	1.328
H8	-1.322	0.763	1.328
H9	1.322	0.763	1.328
H10	0.000	1.527	-1.328
H11	-1.322	-0.763	-1.328
H12	1.322	-0.763	-1.328
H13	0.000	-2.494	-0.144
H14	-2.160	1.247	-0.144
H15	2.160	1.247	-0.144
H16	0.000	2.494	0.144
H17	-2.160	-1.247	0.144
H18	2.160	-1.247	0.144

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5310	2.5310	2.9583	1.5316	1.5316	1.1006	2.8115	2.8115	3.3696	2.1589	2.1589	1.0978	3.4838	3.4838	3.9559	2.1719	2.1719
C2	2.5310		2.5310	1.5316	1.5316	2.9583	2.8115	1.1006	2.8115	2.1589	2.1589	3.3696	3.4838	1.0978	3.4838	2.1719	2.1719	3.9559
C3	2.5310	2.5310		1.5316	2.9583	1.5316	2.8115	2.8115	1.1006	2.1589	3.3696	2.1589	3.4838	3.4838	1.0978	2.1719	3.9559	2.1719
C4	2.9583	1.5316	1.5316		2.5310	2.5310	3.3696	2.1589	2.1589	1.1006	2.8115	2.8115	3.9559	2.1719	2.1719	1.0978	3.4838	3.4838
C5	1.5316	1.5316	2.9583	2.5310		2.5310	2.1589	2.1589	3.3696	2.8115	1.1006	2.8115	2.1719	2.1719	3.9559	3.4838	1.0978	3.4838
C6	1.5316	2.9583	1.5316	2.5310	2.5310		2.1589	3.3696	2.1589	2.8115	2.8115	1.1006	2.1719	3.9559	2.1719	3.4838	3.4838	1.0978
H7	1.1006	2.8115	2.8115	3.3696	2.1589	2.1589		2.6447	2.6447	4.0472	3.0636	3.0636	1.7608	3.8110	3.8110	4.1914	2.4789	2.4789
H8	2.8115	1.1006	2.8115	2.1589	2.1589	3.3696	2.6447		2.6447	3.0636	3.0636	4.0472	3.8110	1.7608	3.8110	2.4789	2.4789	4.1914
H9	2.8115	2.8115	1.1006	2.1589	3.3696	2.1589	2.6447	2.6447		3.0636	4.0472	3.0636	3.8110	3.8110	1.7608	2.4789	4.1914	2.4789
H10	3.3696	2.1589	2.1589	1.1006	2.8115	2.8115	4.0472	3.0636	3.0636		2.6447	2.6447	4.1914	2.4789	2.4789	1.7608	3.8110	3.8110
H11	2.1589	2.1589	3.3696	2.8115	1.1006	2.8115	3.0636	3.0636	4.0472	2.6447		2.6447	2.4789	2.4789	4.1914	3.8110	1.7608	3.8110
H12	2.1589	3.3696	2.1589	2.8115	2.8115	1.1006	3.0636	4.0472	3.0636	2.6447	2.6447		2.4789	4.1914	2.4789	3.8110	3.8110	1.7608
H13	1.0978	3.4838	3.4838	3.9559	2.1719	2.1719	1.7608	3.8110	3.8110	4.1914	2.4789	2.4789		4.3192	4.3192	4.9957	2.5102	2.5102
H14	3.4838	1.0978	3.4838	2.1719	2.1719	3.9559	3.8110	1.7608	3.8110	2.4789	2.4789	4.1914	4.3192		4.3192	2.5102	2.5102	4.9957
H15	3.4838	3.4838	1.0978	2.1719	3.9559	2.1719	3.8110	3.8110	1.7608	2.4789	4.1914	2.4789	4.3192	4.3192		2.5102	4.9957	2.5102
H16	3.9559	2.1719	2.1719	1.0978	3.4838	3.4838	4.1914	2.4789	2.4789	1.7608	3.8110	3.8110	4.9957	2.5102	2.5102		4.3192	4.3192
H17	2.1719	2.1719	3.9559	3.4838	1.0978	3.4838	2.4789	2.4789	4.1914	3.8110	1.7608	3.8110	2.5102	2.5102	4.9957	4.3192		4.3192
H18	2.1719	3.9559	2.1719	3.4838	3.4838	1.0978	2.4789	4.1914	2.4789	3.8110	3.8110	1.7608	2.5102	4.9957	2.5102	4.3192	4.3192

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.432	C1	C5	H11	109.116
C1	C5	H17	110.296	C1	C6	C3	111.432
C1	C6	H12	109.116	C1	C6	H18	110.296
C2	C4	C3	111.432	C2	C4	H10	109.116
C2	C4	H16	110.296	C2	C5	H11	109.116
C2	C5	H17	110.296	C3	C4	H10	109.116
C3	C4	H16	110.296	C3	C6	H12	109.116
C3	C6	H18	110.296	C4	C2	C5	111.432
C4	C2	H8	109.116	C4	C2	H14	110.296
C4	C3	C6	111.432	C4	C3	H9	109.116
C4	C3	H15	110.296	C5	C1	C6	111.432
C5	C1	H7	109.116	C5	C1	H13	110.296
C5	C2	H8	109.116	C5	C2	H14	110.296
C6	C1	H7	109.116	C6	C1	H13	110.296
C6	C3	H9	109.116	C6	C3	H15	110.296
H7	C1	H13	106.445	H8	C2	H14	106.445
H9	C3	H15	106.445	H10	C4	H16	106.445
H11	C5	H17	106.445	H12	C6	H18	106.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.309	-0.056
2	C	-0.309	-0.051
3	C	-0.309	-0.055
4	C	-0.309	-0.056
5	C	-0.309	-0.051
6	C	-0.309	-0.055
7	H	0.153	0.037
8	H	0.153	0.035
9	H	0.153	0.036
10	H	0.153	0.037
11	H	0.153	0.035
12	H	0.153	0.036
13	H	0.157	0.018
14	H	0.157	0.017
15	H	0.157	0.018
16	H	0.157	0.018
17	H	0.157	0.017
18	H	0.157	0.018

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	-39.649	0.000	0.000
y	0.000	-39.649	0.000
z	0.000	0.000	-39.106

Traceless
	x	y	z
x	-0.271	0.000	0.000
y	0.000	-0.271	0.000
z	0.000	0.000	0.543

Polar
3z²-r²	1.086
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	165.419
(<r²>)^1/2	12.862

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-235.789772
Energy at 298.15K	-235.804049
Nuclear repulsion energy	255.829670

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	2974	116.93
2	A	3096	2961	0.00
3	A	3080	2947	8.44
4	A	3054	2922	0.21
5	A	3049	2917	55.99
6	A	3043	2912	0.47
7	A	1545	1478	0.20
8	A	1528	1462	10.70
9	A	1510	1444	0.07
10	A	1401	1340	0.00
11	A	1374	1314	0.01
12	A	1347	1289	0.30
13	A	1310	1253	0.00
14	A	1281	1226	0.00
15	A	1270	1215	0.32
16	A	1073	1027	0.36
17	A	1050	1004	0.00
18	A	950	909	0.00
19	A	910	871	0.05
20	A	822	786	0.00
21	A	785	751	2.24
22	A	469	449	0.00
23	A	428	410	0.42
24	A	273	261	0.00
25	A	119	114	0.01
26	B	3102	2967	64.39
27	B	3093	2959	58.76
28	B	3082	2948	47.30
29	B	3054	2922	73.79
30	B	3042	2911	10.03
31	B	3036	2905	28.51
32	B	1525	1459	3.33
33	B	1517	1452	2.43
34	B	1509	1443	0.03
35	B	1394	1333	1.72
36	B	1393	1332	0.20
37	B	1390	1330	1.97
38	B	1320	1263	1.29
39	B	1185	1134	2.37
40	B	1159	1109	0.16
41	B	1128	1080	0.01
42	B	1124	1075	0.00
43	B	1024	980	1.51
44	B	889	850	1.72
45	B	882	844	1.07
46	B	770	737	2.00
47	B	552	528	0.98
48	B	238	228	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37641.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 36011.4 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 B3PW91/6-31G*

A	B	C
0.14660	0.13898	0.08474

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.389	0.019	0.384
C2	0.743	1.329	-0.000
C3	0.743	-1.174	-0.384
C4	1.389	-0.019	0.384
C5	-0.743	-1.329	-0.000
C6	-0.743	1.174	-0.384
H7	-1.267	0.198	1.461
H8	0.840	2.030	0.839
H9	1.281	-2.112	-0.201
H10	1.267	-0.198	1.461
H11	-0.840	-2.030	0.839
H12	-1.281	2.112	-0.201
H13	-2.470	-0.014	0.202
H14	1.290	1.778	-0.839
H15	0.833	-0.976	-1.461
H16	2.470	0.014	0.202
H17	-1.290	-1.778	-0.839
H18	-0.833	0.976	-1.461

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5318	2.5603	2.7779	1.5428	1.5296	1.0990	3.0370	3.4657	2.8742	2.1694	2.1760	1.0969	3.4303	3.0541	3.8632	2.1760	2.1512
C2	2.5318		2.5317	1.5428	3.0453	1.5428	2.7303	1.0977	3.4884	2.1777	3.8074	2.1800	3.4884	1.0977	2.7300	2.1800	3.8069	2.1777
C3	2.5603	2.5317		1.5296	1.5428	2.7781	3.0538	3.4305	1.0969	2.1513	2.1760	3.8634	3.4658	3.0365	1.0990	2.1759	2.1693	2.8747
C4	2.7779	1.5428	1.5296		2.5318	2.5603	2.8742	2.1694	2.1760	1.0990	3.0370	3.4657	3.8632	2.1760	2.1512	1.0969	3.4303	3.0541
C5	1.5428	3.0453	1.5428	2.5318		2.5317	2.1777	3.8074	2.1800	2.7303	1.0977	3.4884	2.1800	3.8069	2.1777	3.4884	1.0977	2.7300
C6	1.5296	1.5428	2.7781	2.5603	2.5317		2.1513	2.1760	3.8634	3.0538	3.4305	1.0969	2.1759	2.1693	2.8747	3.4658	3.0365	1.0990
H7	1.0990	2.7303	3.0538	2.8742	2.1777	2.1513		2.8609	3.8203	2.5649	2.3531	2.5346	1.7546	3.7848	3.7849	3.9479	3.0332	3.0545
H8	3.0370	1.0977	3.4305	2.1694	3.8074	2.1760	2.8609		4.2934	2.3531	4.3949	2.3642	3.9425	1.7553	3.7847	2.6698	4.6754	3.0330
H9	3.4657	3.4884	1.0969	2.1760	2.1800	3.8634	3.8203	4.2934		2.5346	2.3642	4.9403	4.3170	3.9421	1.7546	2.4685	2.6701	3.9484
H10	2.8742	2.1777	2.1513	1.0990	2.7303	3.0538	2.5649	2.3531	2.5346		2.8609	3.8203	3.9479	3.0332	3.0545	1.7546	3.7848	3.7849
H11	2.1694	3.8074	2.1760	3.0370	1.0977	3.4305	2.3531	4.3949	2.3642	2.8609		4.2934	2.6698	4.6754	3.0330	3.9425	1.7553	3.7847
H12	2.1760	2.1800	3.8634	3.4657	3.4884	1.0969	2.5346	2.3642	4.9403	3.8203	4.2934		2.4685	2.6701	3.9484	4.3170	3.9421	1.7546
H13	1.0969	3.4884	3.4658	3.8632	2.1800	2.1759	1.7546	3.9425	4.3170	3.9479	2.6698	2.4685		4.2932	3.8208	4.9402	2.3644	2.5344
H14	3.4303	1.0977	3.0365	2.1760	3.8069	2.1693	3.7848	1.7553	3.9421	3.0332	4.6754	2.6701	4.2932		2.8600	2.3644	4.3935	2.3529
H15	3.0541	2.7300	1.0990	2.1512	2.1777	2.8747	3.7849	3.7847	1.7546	3.0545	3.0330	3.9484	3.8208	2.8600		2.5344	2.3529	2.5658
H16	3.8632	2.1800	2.1759	1.0969	3.4884	3.4658	3.9479	2.6698	2.4685	1.7546	3.9425	4.3170	4.9402	2.3644	2.5344		4.2932	3.8208
H17	2.1760	3.8069	2.1693	3.4303	1.0977	3.0365	3.0332	4.6754	2.6701	3.7848	1.7553	3.9421	2.3644	4.3935	2.3529	4.2932		2.8600
H18	2.1512	2.1777	2.8747	3.0541	2.7300	1.0990	3.0545	3.0330	3.9484	3.7849	3.7847	1.7546	2.5344	2.3529	2.5658	3.8208	2.8600

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.075	C1	C5	H11	109.329
C1	C5	H17	109.844	C1	C6	C3	65.664
C1	C6	H12	110.811	C1	C6	H18	108.742
C2	C4	C3	110.979	C2	C4	H10	109.904
C2	C4	H16	110.199	C2	C5	H11	126.938
C2	C5	H17	126.891	C3	C4	H10	108.750
C3	C4	H16	110.804	C3	C6	H12	170.112
C3	C6	H18	83.779	C4	C2	C5	56.075
C4	C2	H8	109.329	C4	C2	H14	109.844
C4	C3	C6	65.664	C4	C3	H9	110.811
C4	C3	H15	108.742	C5	C1	C6	110.979
C5	C1	H7	109.904	C5	C1	H13	110.199
C5	C2	H8	126.938	C5	C2	H14	126.891
C6	C1	H7	108.750	C6	C1	H13	110.804
C6	C3	H9	170.112	C6	C3	H15	83.779
H7	C1	H13	106.074	H8	C2	H14	106.172
H9	C3	H15	106.071	H10	C4	H16	106.074
H11	C5	H17	106.172	H12	C6	H18	106.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.319
2	C	-0.310
3	C	-0.319
4	C	-0.319
5	C	-0.310
6	C	-0.319
7	H	0.158
8	H	0.158
9	H	0.159
10	H	0.158
11	H	0.158
12	H	0.159
13	H	0.159
14	H	0.158
15	H	0.157
16	H	0.159
17	H	0.158
18	H	0.157

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	-39.522	-0.097	0.000
y	-0.097	-39.641	0.000
z	0.000	0.000	-39.001

Traceless
	x	y	z
x	-0.201	-0.097	0.000
y	-0.097	-0.379	0.000
z	0.000	0.000	0.581

Polar
3z²-r²	1.161
x²-y²	0.119
xy	-0.097
xz	0.000
yz	0.000

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

	x	y	z
x	9.277	0.033	0.000
y	0.033	9.317	0.000
z	0.000	0.000	8.313

<r²> (average value of r²) Å²

<r²>	164.071
(<r²>)^1/2	12.809

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)