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	-235.815394
Energy at 298.15K	-235.829891
Nuclear repulsion energy	255.726297

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	2957	0.00
2	A_1g	3030	2904	0.00
3	A_1g	1516	1453	0.00
4	A_1g	1182	1133	0.00
5	A_1g	817	783	0.00
6	A_1g	379	363	0.00
7	A_1u	1382	1325	0.00
8	A_1u	1135	1088	0.00
9	A_1u	1115	1068	0.00
10	A_2g	1343	1287	0.00
11	A_2g	1071	1027	0.00
12	A_2u	3094	2966	131.33
13	A_2u	3034	2908	70.98
14	A_2u	1498	1436	15.22
15	A_2u	1044	1001	1.91
16	A_2u	516	495	0.63
17	E_g	3087	2958	0.00
17	E_g	3087	2958	0.00
18	E_g	3032	2906	0.00
18	E_g	3032	2906	0.00
19	E_g	1486	1424	0.00
19	E_g	1486	1424	0.00
20	E_g	1388	1331	0.00
20	E_g	1388	1331	0.00
21	E_g	1299	1245	0.00
21	E_g	1299	1245	0.00
22	E_g	1048	1005	0.00
22	E_g	1048	1005	0.00
23	E_g	792	760	0.00
23	E_g	792	760	0.00
24	E_g	425	407	0.00
24	E_g	425	407	0.00
25	E_u	3082	2954	101.27
25	E_u	3082	2954	101.27
26	E_u	3028	2902	37.81
26	E_u	3028	2902	37.81
27	E_u	1494	1431	4.33
27	E_u	1494	1431	4.33
28	E_u	1386	1329	0.97
28	E_u	1386	1329	0.97
29	E_u	1288	1234	2.68
29	E_u	1288	1234	2.68
30	E_u	916	878	2.37
30	E_u	916	878	2.37
31	E_u	879	842	2.02
31	E_u	879	842	2.02
32	E_u	230	221	0.03
32	E_u	230	221	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37479.9 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 35920.7 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 B3PW91/6-31G**

A	B	C
0.14378	0.14378	0.08207

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	1.327
H8	-1.322	0.763	1.327
H9	1.322	0.763	1.327
H10	0.000	1.527	-1.327
H11	-1.322	-0.763	-1.327
H12	1.322	-0.763	-1.327
H13	0.000	-2.493	-0.143
H14	-2.159	1.246	-0.143
H15	2.159	1.246	-0.143
H16	0.000	2.493	0.143
H17	-2.159	-1.246	0.143
H18	2.159	-1.246	0.143

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5308	2.5308	2.9580	1.5314	1.5314	1.0997	2.8112	2.8112	3.3690	2.1580	2.1580	1.0968	3.4829	3.4829	3.9550	2.1712	2.1712
C2	2.5308		2.5308	1.5314	1.5314	2.9580	2.8112	1.0997	2.8112	2.1580	2.1580	3.3690	3.4829	1.0968	3.4829	2.1712	2.1712	3.9550
C3	2.5308	2.5308		1.5314	2.9580	1.5314	2.8112	2.8112	1.0997	2.1580	3.3690	2.1580	3.4829	3.4829	1.0968	2.1712	3.9550	2.1712
C4	2.9580	1.5314	1.5314		2.5308	2.5308	3.3690	2.1580	2.1580	1.0997	2.8112	2.8112	3.9550	2.1712	2.1712	1.0968	3.4829	3.4829
C5	1.5314	1.5314	2.9580	2.5308		2.5308	2.1580	2.1580	3.3690	2.8112	1.0997	2.8112	2.1712	2.1712	3.9550	3.4829	1.0968	3.4829
C6	1.5314	2.9580	1.5314	2.5308	2.5308		2.1580	3.3690	2.1580	2.8112	2.8112	1.0997	2.1712	3.9550	2.1712	3.4829	3.4829	1.0968
H7	1.0997	2.8112	2.8112	3.3690	2.1580	2.1580		2.6447	2.6447	4.0459	3.0618	3.0618	1.7590	3.8096	3.8096	4.1905	2.4781	2.4781
H8	2.8112	1.0997	2.8112	2.1580	2.1580	3.3690	2.6447		2.6447	3.0618	3.0618	4.0459	3.8096	1.7590	3.8096	2.4781	2.4781	4.1905
H9	2.8112	2.8112	1.0997	2.1580	3.3690	2.1580	2.6447	2.6447		3.0618	4.0459	3.0618	3.8096	3.8096	1.7590	2.4781	4.1905	2.4781
H10	3.3690	2.1580	2.1580	1.0997	2.8112	2.8112	4.0459	3.0618	3.0618		2.6447	2.6447	4.1905	2.4781	2.4781	1.7590	3.8096	3.8096
H11	2.1580	2.1580	3.3690	2.8112	1.0997	2.8112	3.0618	3.0618	4.0459	2.6447		2.6447	2.4781	2.4781	4.1905	3.8096	1.7590	3.8096
H12	2.1580	3.3690	2.1580	2.8112	2.8112	1.0997	3.0618	4.0459	3.0618	2.6447	2.6447		2.4781	4.1905	2.4781	3.8096	3.8096	1.7590
H13	1.0968	3.4829	3.4829	3.9550	2.1712	2.1712	1.7590	3.8096	3.8096	4.1905	2.4781	2.4781		4.3178	4.3178	4.9939	2.5092	2.5092
H14	3.4829	1.0968	3.4829	2.1712	2.1712	3.9550	3.8096	1.7590	3.8096	2.4781	2.4781	4.1905	4.3178		4.3178	2.5092	2.5092	4.9939
H15	3.4829	3.4829	1.0968	2.1712	3.9550	2.1712	3.8096	3.8096	1.7590	2.4781	4.1905	2.4781	4.3178	4.3178		2.5092	4.9939	2.5092
H16	3.9550	2.1712	2.1712	1.0968	3.4829	3.4829	4.1905	2.4781	2.4781	1.7590	3.8096	3.8096	4.9939	2.5092	2.5092		4.3178	4.3178
H17	2.1712	2.1712	3.9550	3.4829	1.0968	3.4829	2.4781	2.4781	4.1905	3.8096	1.7590	3.8096	2.5092	2.5092	4.9939	4.3178		4.3178
H18	2.1712	3.9550	2.1712	3.4829	3.4829	1.0968	2.4781	4.1905	2.4781	3.8096	3.8096	1.7590	2.5092	4.9939	2.5092	4.3178	4.3178

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.446	C1	C5	H11	109.105
C1	C5	H17	110.315	C1	C6	C3	111.446
C1	C6	H12	109.105	C1	C6	H18	110.315
C2	C4	C3	111.446	C2	C4	H10	109.105
C2	C4	H16	110.315	C2	C5	H11	109.105
C2	C5	H17	110.315	C3	C4	H10	109.105
C3	C4	H16	110.315	C3	C6	H12	109.105
C3	C6	H18	110.315	C4	C2	C5	111.446
C4	C2	H8	109.105	C4	C2	H14	110.315
C4	C3	C6	111.446	C4	C3	H9	109.105
C4	C3	H15	110.315	C5	C1	C6	111.446
C5	C1	H7	109.105	C5	C1	H13	110.315
C5	C2	H8	109.105	C5	C2	H14	110.315
C6	C1	H7	109.105	C6	C1	H13	110.315
C6	C3	H9	109.105	C6	C3	H15	110.315
H7	C1	H13	106.413	H8	C2	H14	106.413
H9	C3	H15	106.413	H10	C4	H16	106.413
H11	C5	H17	106.413	H12	C6	H18	106.413

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.233
2	C	-0.233
3	C	-0.233
4	C	-0.233
5	C	-0.233
6	C	-0.233
7	H	0.116
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116
13	H	0.117
14	H	0.117
15	H	0.117
16	H	0.117
17	H	0.117
18	H	0.117

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	-39.613	0.000	0.000
y	0.000	-39.613	0.000
z	0.000	0.000	-39.148

Traceless
	x	y	z
x	-0.233	0.000	0.000
y	0.000	-0.233	0.000
z	0.000	0.000	0.465

Polar
3z²-r²	0.930
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>	165.357
(<r²>)^1/2	12.859

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-235.805230
Energy at 298.15K	-235.819489
Nuclear repulsion energy	255.917943

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	2980	108.61
2	A	3096	2968	0.00
3	A	3081	2953	7.78
4	A	3053	2926	0.00
5	A	3047	2921	58.46
6	A	3042	2916	0.00
7	A	1528	1464	0.00
8	A	1511	1448	10.67
9	A	1493	1430	0.00
10	A	1388	1330	0.00
11	A	1364	1307	0.00
12	A	1335	1280	0.29
13	A	1301	1247	0.00
14	A	1273	1220	0.00
15	A	1260	1208	0.30
16	A	1067	1023	0.33
17	A	1041	998	0.00
18	A	944	905	0.00
19	A	903	866	0.04
20	A	819	785	0.00
21	A	781	749	2.29
22	A	467	448	0.00
23	A	428	410	0.43
24	A	273	262	0.00
25	A	104	100	0.01
26	B	3102	2973	60.56
27	B	3094	2965	55.07
28	B	3083	2955	43.92
29	B	3053	2926	73.91
30	B	3041	2915	8.13
31	B	3035	2909	29.80
32	B	1509	1446	3.26
33	B	1502	1439	2.49
34	B	1492	1430	0.03
35	B	1383	1326	0.04
36	B	1381	1323	1.64
37	B	1378	1320	1.82
38	B	1312	1258	1.23
39	B	1178	1129	2.30
40	B	1151	1103	0.24
41	B	1122	1075	0.00
42	B	1116	1070	0.01
43	B	1019	976	1.44
44	B	884	847	1.72
45	B	875	839	1.08
46	B	768	736	1.98
47	B	553	530	0.96
48	B	244	234	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37492.5 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 35932.8 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 B3PW91/6-31G**

A	B	C
0.14670	0.13905	0.08477

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	-1.221	-0.662	0.383
C2	0.000	1.522	-0.000
C3	1.221	-0.662	-0.383
C4	1.221	0.662	0.383
C5	-0.000	-1.522	-0.000
C6	-1.221	0.662	-0.383
H7	-1.203	-0.446	1.460
H8	-0.257	2.182	0.838
H9	2.148	-1.217	-0.202
H10	1.203	0.446	1.460
H11	0.257	-2.182	0.838
H12	-2.148	1.217	-0.202
H13	-2.148	-1.217	0.202
H14	0.257	2.181	-0.838
H15	1.203	-0.446	-1.460
H16	2.148	1.217	0.202
H17	-0.257	-2.181	-0.838
H18	-1.203	0.446	-1.460

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5313	2.5597	2.7776	1.5424	1.5292	1.0982	3.0363	3.4644	2.8746	2.1684	2.1754	1.0959	3.4293	3.0532	3.8619	2.1751	2.1505
C2	2.5313		2.5313	1.5424	3.0447	1.5424	2.7301	1.0968	3.4873	2.1767	3.8062	2.1789	3.4873	1.0968	2.7301	2.1789	3.8061	2.1767
C3	2.5597	2.5313		1.5292	1.5424	2.7776	3.0531	3.4292	1.0959	2.1505	2.1751	3.8619	3.4644	3.0362	1.0982	2.1754	2.1684	2.8746
C4	2.7776	1.5424	1.5292		2.5313	2.5597	2.8746	2.1684	2.1754	1.0982	3.0363	3.4644	3.8619	2.1751	2.1505	1.0959	3.4293	3.0532
C5	1.5424	3.0447	1.5424	2.5313		2.5313	2.1767	3.8062	2.1789	2.7301	1.0968	3.4873	2.1789	3.8061	2.1767	3.4873	1.0968	2.7301
C6	1.5292	1.5424	2.7776	2.5597	2.5313		2.1505	2.1751	3.8619	3.0531	3.4292	1.0959	2.1754	2.1684	2.8746	3.4644	3.0362	1.0982
H7	1.0982	2.7301	3.0531	2.8746	2.1767	2.1505		2.8610	3.8194	2.5664	2.3519	2.5340	1.7523	3.7838	3.7838	3.9472	3.0312	3.0531
H8	3.0363	1.0968	3.4292	2.1684	3.8062	2.1751	2.8610		4.2917	2.3519	4.3932	2.3635	3.9412	1.7533	3.7837	2.6680	4.6738	3.0312
H9	3.4644	3.4873	1.0959	2.1754	2.1789	3.8619	3.8194	4.2917		2.5340	2.3635	4.9380	4.3149	3.9411	1.7523	2.4682	2.6680	3.9472
H10	2.8746	2.1767	2.1505	1.0982	2.7301	3.0531	2.5664	2.3519	2.5340		2.8610	3.8194	3.9472	3.0312	3.0531	1.7523	3.7838	3.7838
H11	2.1684	3.8062	2.1751	3.0363	1.0968	3.4292	2.3519	4.3932	2.3635	2.8610		4.2917	2.6680	4.6738	3.0312	3.9412	1.7533	3.7837
H12	2.1754	2.1789	3.8619	3.4644	3.4873	1.0959	2.5340	2.3635	4.9380	3.8194	4.2917		2.4682	2.6680	3.9472	4.3149	3.9411	1.7523
H13	1.0959	3.4873	3.4644	3.8619	2.1789	2.1754	1.7523	3.9412	4.3149	3.9472	2.6680	2.4682		4.2917	3.8195	4.9380	2.3635	2.5340
H14	3.4293	1.0968	3.0362	2.1751	3.8061	2.1684	3.7838	1.7533	3.9411	3.0312	4.6738	2.6680	4.2917		2.8609	2.3635	4.3930	2.3519
H15	3.0532	2.7301	1.0982	2.1505	2.1767	2.8746	3.7838	3.7837	1.7523	3.0531	3.0312	3.9472	3.8195	2.8609		2.5340	2.3519	2.5665
H16	3.8619	2.1789	2.1754	1.0959	3.4873	3.4644	3.9472	2.6680	2.4682	1.7523	3.9412	4.3149	4.9380	2.3635	2.5340		4.2917	3.8195
H17	2.1751	3.8061	2.1684	3.4293	1.0968	3.0362	3.0312	4.6738	2.6680	3.7838	1.7533	3.9411	2.3635	4.3930	2.3519	4.2917		2.8609
H18	2.1505	2.1767	2.8746	3.0532	2.7301	1.0982	3.0531	3.0312	3.9472	3.7838	3.7837	1.7523	2.5340	2.3519	2.5665	3.8195	2.8609

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.078	C1	C5	H11	109.332
C1	C5	H17	109.858	C1	C6	C3	65.658
C1	C6	H12	110.852	C1	C6	H18	108.756
C2	C4	C3	110.995	C2	C4	H10	109.899
C2	C4	H16	110.205	C2	C5	H11	126.941
C2	C5	H17	126.935	C3	C4	H10	108.758
C3	C4	H16	110.852	C3	C6	H12	170.152
C3	C6	H18	83.811	C4	C2	C5	56.078
C4	C2	H8	109.332	C4	C2	H14	109.858
C4	C3	C6	65.658	C4	C3	H9	110.852
C4	C3	H15	108.756	C5	C1	C6	110.995
C5	C1	H7	109.899	C5	C1	H13	110.205
C5	C2	H8	126.941	C5	C2	H14	126.935
C6	C1	H7	108.758	C6	C1	H13	110.852
C6	C3	H9	170.152	C6	C3	H15	83.811
H7	C1	H13	105.999	H8	C2	H14	106.124
H9	C3	H15	105.998	H10	C4	H16	105.999
H11	C5	H17	106.124	H12	C6	H18	105.998

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.243
2	C	-0.232
3	C	-0.243
4	C	-0.243
5	C	-0.232
6	C	-0.243
7	H	0.121
8	H	0.120
9	H	0.119
10	H	0.121
11	H	0.120
12	H	0.119
13	H	0.119
14	H	0.120
15	H	0.121
16	H	0.119
17	H	0.120
18	H	0.121

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	-39.442	0.000	0.000
y	0.000	-39.657	0.000
z	0.000	0.000	-39.036

Traceless
	x	y	z
x	-0.096	0.000	0.000
y	0.000	-0.418	0.000
z	0.000	0.000	0.513

Polar
3z²-r²	1.027
x²-y²	0.214
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	9.387	0.000	0.000
y	0.000	9.464	0.000
z	0.000	0.000	8.407

<r²> (average value of r²) Å²

<r²>	163.991
(<r²>)^1/2	12.806

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)