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 B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-235.965446
Energy at 298.15K	-235.979978
Nuclear repulsion energy	255.745326

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3049	2947	0.00
2	A_1g	2996	2896	0.00
3	A_1g	1512	1461	0.00
4	A_1g	1185	1146	0.00
5	A_1g	801	774	0.00
6	A_1g	376	363	0.00
7	A_1u	1371	1325	0.00
8	A_1u	1131	1093	0.00
9	A_1u	1094	1058	0.00
10	A_2g	1356	1311	0.00
11	A_2g	1075	1039	0.00
12	A_2u	3055	2952	148.19
13	A_2u	3007	2907	74.31
14	A_2u	1497	1447	13.30
15	A_2u	1045	1010	2.19
16	A_2u	523	505	0.72
17	E_g	3047	2945	0.00
17	E_g	3047	2945	0.00
18	E_g	3004	2904	0.00
18	E_g	3004	2904	0.00
19	E_g	1487	1437	0.00
19	E_g	1487	1437	0.00
20	E_g	1378	1332	0.00
20	E_g	1378	1332	0.00
21	E_g	1293	1250	0.00
21	E_g	1293	1250	0.00
22	E_g	1036	1001	0.00
22	E_g	1036	1001	0.00
23	E_g	794	767	0.00
23	E_g	794	767	0.00
24	E_g	429	415	0.00
24	E_g	429	415	0.00
25	E_u	3045	2943	123.59
25	E_u	3045	2943	123.59
26	E_u	2996	2896	24.51
26	E_u	2996	2896	24.51
27	E_u	1491	1441	4.95
27	E_u	1491	1441	4.95
28	E_u	1389	1343	0.30
28	E_u	1389	1343	0.30
29	E_u	1288	1245	1.88
29	E_u	1288	1245	1.88
30	E_u	919	888	1.81
30	E_u	919	888	1.81
31	E_u	863	834	1.85
31	E_u	863	834	1.85
32	E_u	228	221	0.00
32	E_u	228	221	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37222.2 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 35979.0 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 B3LYP/cc-pVTZ

A	B	C
0.14366	0.14366	0.08188

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.463	0.227
C2	-1.267	0.732	0.227
C3	1.267	0.732	0.227
C4	0.000	1.463	-0.227
C5	-1.267	-0.732	-0.227
C6	1.267	-0.732	-0.227
H7	0.000	-1.535	1.320
H8	-1.330	0.768	1.320
H9	1.330	0.768	1.320
H10	0.000	1.535	-1.320
H11	-1.330	-0.768	-1.320
H12	1.330	-0.768	-1.320
H13	0.000	-2.489	-0.150
H14	-2.155	1.244	-0.150
H15	2.155	1.244	-0.150
H16	0.000	2.489	0.150
H17	-2.155	-1.244	0.150
H18	2.155	-1.244	0.150

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5346	2.5346	2.9618	1.5324	1.5324	1.0954	2.8178	2.8178	3.3746	2.1559	2.1559	1.0925	3.4812	3.4812	3.9527	2.1677	2.1677
C2	2.5346		2.5346	1.5324	1.5324	2.9618	2.8178	1.0954	2.8178	2.1559	2.1559	3.3746	3.4812	1.0925	3.4812	2.1677	2.1677	3.9527
C3	2.5346	2.5346		1.5324	2.9618	1.5324	2.8178	2.8178	1.0954	2.1559	3.3746	2.1559	3.4812	3.4812	1.0925	2.1677	3.9527	2.1677
C4	2.9618	1.5324	1.5324		2.5346	2.5346	3.3746	2.1559	2.1559	1.0954	2.8178	2.8178	3.9527	2.1677	2.1677	1.0925	3.4812	3.4812
C5	1.5324	1.5324	2.9618	2.5346		2.5346	2.1559	2.1559	3.3746	2.8178	1.0954	2.8178	2.1677	2.1677	3.9527	3.4812	1.0925	3.4812
C6	1.5324	2.9618	1.5324	2.5346	2.5346		2.1559	3.3746	2.1559	2.8178	2.8178	1.0954	2.1677	3.9527	2.1677	3.4812	3.4812	1.0925
H7	1.0954	2.8178	2.8178	3.3746	2.1559	2.1559		2.6591	2.6591	4.0500	3.0548	3.0548	1.7523	3.8122	3.8122	4.1907	2.4698	2.4698
H8	2.8178	1.0954	2.8178	2.1559	2.1559	3.3746	2.6591		2.6592	3.0548	3.0548	4.0500	3.8122	1.7523	3.8122	2.4698	2.4698	4.1907
H9	2.8178	2.8178	1.0954	2.1559	3.3746	2.1559	2.6591	2.6592		3.0548	4.0500	3.0548	3.8122	3.8122	1.7523	2.4698	4.1907	2.4698
H10	3.3746	2.1559	2.1559	1.0954	2.8178	2.8178	4.0500	3.0548	3.0548		2.6591	2.6591	4.1907	2.4698	2.4698	1.7523	3.8122	3.8122
H11	2.1559	2.1559	3.3746	2.8178	1.0954	2.8178	3.0548	3.0548	4.0500	2.6591		2.6592	2.4698	2.4698	4.1907	3.8122	1.7523	3.8122
H12	2.1559	3.3746	2.1559	2.8178	2.8178	1.0954	3.0548	4.0500	3.0548	2.6591	2.6592		2.4698	4.1907	2.4698	3.8122	3.8122	1.7523
H13	1.0925	3.4812	3.4812	3.9527	2.1677	2.1677	1.7523	3.8122	3.8122	4.1907	2.4698	2.4698		4.3104	4.3104	4.9862	2.5066	2.5066
H14	3.4812	1.0925	3.4812	2.1677	2.1677	3.9527	3.8122	1.7523	3.8122	2.4698	2.4698	4.1907	4.3104		4.3104	2.5066	2.5066	4.9862
H15	3.4812	3.4812	1.0925	2.1677	3.9527	2.1677	3.8122	3.8122	1.7523	2.4698	4.1907	2.4698	4.3104	4.3104		2.5066	4.9862	2.5066
H16	3.9527	2.1677	2.1677	1.0925	3.4812	3.4812	4.1907	2.4698	2.4698	1.7523	3.8122	3.8122	4.9862	2.5066	2.5066		4.3104	4.3104
H17	2.1677	2.1677	3.9527	3.4812	1.0925	3.4812	2.4698	2.4698	4.1907	3.8122	1.7523	3.8122	2.5066	2.5066	4.9862	4.3104		4.3104
H18	2.1677	3.9527	2.1677	3.4812	3.4812	1.0925	2.4698	4.1907	2.4698	3.8122	3.8122	1.7523	2.5066	4.9862	2.5066	4.3104	4.3104

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.584	C1	C5	H11	109.117
C1	C5	H17	110.219	C1	C6	C3	111.584
C1	C6	H12	109.117	C1	C6	H18	110.219
C2	C4	C3	111.584	C2	C4	H10	109.117
C2	C4	H16	110.219	C2	C5	H11	109.117
C2	C5	H17	110.219	C3	C4	H10	109.117
C3	C4	H16	110.219	C3	C6	H12	109.117
C3	C6	H18	110.219	C4	C2	C5	111.584
C4	C2	H8	109.117	C4	C2	H14	110.219
C4	C3	C6	111.584	C4	C3	H9	109.117
C4	C3	H15	110.219	C5	C1	C6	111.584
C5	C1	H7	109.117	C5	C1	H13	110.219
C5	C2	H8	109.117	C5	C2	H14	110.219
C6	C1	H7	109.117	C6	C1	H13	110.219
C6	C3	H9	109.117	C6	C3	H15	110.219
H7	C1	H13	106.437	H8	C2	H14	106.437
H9	C3	H15	106.437	H10	C4	H16	106.437
H11	C5	H17	106.437	H12	C6	H18	106.437

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.162	-0.006
2	C	-0.162	-0.003
3	C	-0.162	-0.010
4	C	-0.162	-0.006
5	C	-0.162	-0.003
6	C	-0.162	-0.010
7	H	0.074	0.010
8	H	0.074	0.009
9	H	0.074	0.011
10	H	0.074	0.010
11	H	0.074	0.009
12	H	0.074	0.011
13	H	0.088	-0.004
14	H	0.088	-0.005
15	H	0.088	-0.003
16	H	0.088	-0.004
17	H	0.088	-0.005
18	H	0.088	-0.003

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	-0.002	0.000	0.000	0.002

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.786	0.000	0.000
y	0.000	-40.786	0.000
z	0.000	0.000	-40.134

Traceless
	x	y	z
x	-0.326	0.000	0.000
y	0.000	-0.326	0.000
z	0.000	0.000	0.652

Polar
3z²-r²	1.303
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	10.743	0.000	0.000
y	0.000	10.743	-0.000
z	0.000	-0.000	9.346

<r²> (average value of r²) Å²

<r²>	166.189
(<r²>)^1/2	12.891

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-235.955440
Energy at 298.15K	-235.969737
Nuclear repulsion energy	255.836977

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	2968	124.80
2	A	3060	2958	0.00
3	A	3041	2939	18.31
4	A	3023	2922	0.32
5	A	3020	2919	50.28
6	A	3013	2913	0.62
7	A	1523	1472	0.34
8	A	1509	1458	8.89
9	A	1492	1442	0.09
10	A	1381	1335	0.00
11	A	1354	1309	0.01
12	A	1348	1303	0.36
13	A	1297	1254	0.00
14	A	1270	1228	0.00
15	A	1262	1220	0.33
16	A	1055	1020	0.30
17	A	1030	996	0.00
18	A	944	912	0.00
19	A	906	875	0.00
20	A	803	776	0.01
21	A	780	754	2.17
22	A	469	454	0.00
23	A	430	416	0.33
24	A	271	262	0.00
25	A	115	111	0.04
26	B	3064	2962	79.04
27	B	3055	2953	70.92
28	B	3045	2943	46.01
29	B	3025	2924	65.96
30	B	3014	2913	11.21
31	B	3002	2902	18.04
32	B	1504	1454	4.31
33	B	1498	1448	3.55
34	B	1492	1442	0.14
35	B	1385	1339	0.98
36	B	1383	1337	0.49
37	B	1373	1327	0.50
38	B	1312	1268	1.65
39	B	1176	1136	1.83
40	B	1153	1115	0.08
41	B	1115	1078	0.00
42	B	1096	1059	0.00
43	B	1020	986	1.10
44	B	869	840	2.06
45	B	861	833	1.22
46	B	768	742	1.30
47	B	558	540	0.40
48	B	234	226	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37233.0 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 35989.4 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 B3LYP/cc-pVTZ

A	B	C
0.14630	0.13899	0.08440

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.394	0.019	0.379
C2	0.744	1.330	0.000
C3	0.744	-1.178	-0.380
C4	1.394	-0.019	0.379
C5	-0.744	-1.330	0.000
C6	-0.744	1.178	-0.380
H7	-1.285	0.195	1.453
H8	0.843	2.025	0.837
H9	1.277	-2.112	-0.188
H10	1.285	-0.195	1.453
H11	-0.843	-2.025	0.837
H12	-1.277	2.112	-0.188
H13	-2.467	-0.015	0.186
H14	1.286	1.779	-0.835
H15	0.836	-0.993	-1.454
H16	2.467	0.015	0.186
H17	-1.286	-1.779	-0.835
H18	-0.836	0.993	-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		2.5363	2.5654	2.7878	1.5442	1.5301	1.0937	3.0390	3.4631	2.8936	2.1661	2.1711	1.0914	3.4283	3.0588	3.8661	2.1724	2.1489
C2	2.5363		2.5366	1.5442	3.0477	1.5440	2.7412	1.0924	3.4873	2.1743	3.8044	2.1752	3.4868	1.0924	2.7414	2.1754	3.8059	2.1741
C3	2.5654	2.5366		1.5301	1.5440	2.7873	3.0599	3.4281	1.0915	2.1489	2.1719	3.8658	3.4626	3.0407	1.0937	2.1709	2.1659	2.8921
C4	2.7878	1.5442	1.5301		2.5363	2.5654	2.8936	2.1661	2.1711	1.0937	3.0390	3.4631	3.8661	2.1724	2.1489	1.0914	3.4283	3.0588
C5	1.5442	3.0477	1.5440	2.5363		2.5366	2.1743	3.8044	2.1752	2.7412	1.0924	3.4873	2.1754	3.8059	2.1741	3.4868	1.0924	2.7414
C6	1.5301	1.5440	2.7873	2.5654	2.5366		2.1489	2.1719	3.8658	3.0599	3.4281	1.0915	2.1709	2.1659	2.8921	3.4626	3.0407	1.0937
H7	1.0937	2.7412	3.0599	2.8936	2.1743	2.1489		2.8730	3.8177	2.5988	2.3463	2.5230	1.7459	3.7884	3.7893	3.9643	3.0221	3.0473
H8	3.0390	1.0924	3.4281	2.1661	3.8044	2.1719	2.8730		4.2838	2.3463	4.3870	2.3559	3.9424	1.7472	3.7886	2.6654	4.6690	3.0221
H9	3.4631	3.4873	1.0915	2.1711	2.1752	3.8658	3.8177	4.2838		2.5230	2.3559	4.9350	4.3076	3.9440	1.7459	2.4657	2.6640	3.9626
H10	2.8936	2.1743	2.1489	1.0937	2.7412	3.0599	2.5988	2.3463	2.5230		2.8730	3.8177	3.9643	3.0221	3.0473	1.7459	3.7884	3.7893
H11	2.1661	3.8044	2.1719	3.0390	1.0924	3.4281	2.3463	4.3870	2.3559	2.8730		4.2838	2.6654	4.6690	3.0221	3.9424	1.7472	3.7886
H12	2.1711	2.1752	3.8658	3.4631	3.4873	1.0915	2.5230	2.3559	4.9350	3.8177	4.2838		2.4657	2.6640	3.9626	4.3076	3.9440	1.7459
H13	1.0914	3.4868	3.4626	3.8661	2.1754	2.1709	1.7459	3.9424	4.3076	3.9643	2.6654	2.4657		4.2837	3.8158	4.9350	2.3560	2.5228
H14	3.4283	1.0924	3.0407	2.1724	3.8059	2.1659	3.7884	1.7472	3.9440	3.0221	4.6690	2.6640	4.2837		2.8752	2.3560	4.3904	2.3466
H15	3.0588	2.7414	1.0937	2.1489	2.1741	2.8921	3.7893	3.7886	1.7459	3.0473	3.0221	3.9626	3.8158	2.8752		2.5228	2.3466	2.5958
H16	3.8661	2.1754	2.1709	1.0914	3.4868	3.4626	3.9643	2.6654	2.4657	1.7459	3.9424	4.3076	4.9350	2.3560	2.5228		4.2837	3.8158
H17	2.1724	3.8059	2.1659	3.4283	1.0924	3.0407	3.0221	4.6690	2.6640	3.7884	1.7472	3.9440	2.3560	4.3904	2.3466	4.2837		2.8752
H18	2.1489	2.1741	2.8921	3.0588	2.7414	1.0937	3.0473	3.0221	3.9626	3.7893	3.7886	1.7459	2.5228	2.3466	2.5958	3.8158	2.8752

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.168	C1	C5	H11	109.287
C1	C5	H17	109.776	C1	C6	C3	65.561
C1	C6	H12	110.709	C1	C6	H18	108.830
C2	C4	C3	111.192	C2	C4	H10	109.852
C2	C4	H16	110.070	C2	C5	H11	126.837
C2	C5	H17	126.956	C3	C4	H10	108.829
C3	C4	H16	110.692	C3	C6	H12	169.555
C3	C6	H18	84.339	C4	C2	C5	56.168
C4	C2	H8	109.287	C4	C2	H14	109.776
C4	C3	C6	65.561	C4	C3	H9	110.709
C4	C3	H15	108.830	C5	C1	C6	111.192
C5	C1	H7	109.852	C5	C1	H13	110.070
C5	C2	H8	126.837	C5	C2	H14	126.956
C6	C1	H7	108.829	C6	C1	H13	110.692
C6	C3	H9	169.555	C6	C3	H15	84.339
H7	C1	H13	106.069	H8	C2	H14	106.208
H9	C3	H15	106.067	H10	C4	H16	106.069
H11	C5	H17	106.208	H12	C6	H18	106.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.154
2	C	-0.190
3	C	-0.154
4	C	-0.154
5	C	-0.190
6	C	-0.154
7	H	0.075
8	H	0.085
9	H	0.090
10	H	0.075
11	H	0.085
12	H	0.090
13	H	0.090
14	H	0.085
15	H	0.074
16	H	0.090
17	H	0.085
18	H	0.074

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	-40.696	-0.129	0.000
y	-0.129	-40.851	0.000
z	0.000	0.000	-40.034

Traceless
	x	y	z
x	-0.254	-0.129	0.000
y	-0.129	-0.486	0.000
z	0.000	0.000	0.739

Polar
3z²-r²	1.479
x²-y²	0.155
xy	-0.129
xz	0.000
yz	0.000

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

	x	y	z
x	10.598	0.053	0.000
y	0.053	10.665	0.000
z	0.000	0.000	9.275

<r²> (average value of r²) Å²

<r²>	165.005
(<r²>)^1/2	12.845

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)