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/TZVP

	hartrees
Energy at 0K	-234.280421
Energy at 298.15K	-234.295349
HF Energy	-234.280421
Nuclear repulsion energy	256.572056

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3195	2903	0.00
2	A_1g	3145	2857	0.00
3	A_1g	1638	1488	0.00
4	A_1g	1288	1170	0.00
5	A_1g	848	770	0.00
6	A_1g	401	365	0.00
7	A_1u	1505	1367	0.00
8	A_1u	1229	1117	0.00
9	A_1u	1169	1062	0.00
10	A_2g	1466	1332	0.00
11	A_2g	1154	1048	0.00
12	A_2u	3201	2909	224.04
13	A_2u	3147	2860	73.81
14	A_2u	1618	1471	11.19
15	A_2u	1129	1026	2.55
16	A_2u	561	510	0.40
17	E_g	3189	2898	0.00
17	E_g	3189	2898	0.00
18	E_g	3145	2858	0.00
18	E_g	3145	2858	0.00
19	E_g	1608	1461	0.00
19	E_g	1608	1461	0.00
20	E_g	1513	1375	0.00
20	E_g	1513	1375	0.00
21	E_g	1398	1270	0.00
21	E_g	1398	1270	0.00
22	E_g	1100	999	0.00
22	E_g	1100	999	0.00
23	E_g	857	779	0.00
23	E_g	857	779	0.00
24	E_g	458	416	0.00
24	E_g	458	416	0.00
25	E_u	3187	2896	171.64
25	E_u	3187	2896	171.64
26	E_u	3141	2854	25.45
26	E_u	3141	2854	25.45
27	E_u	1617	1470	3.58
27	E_u	1617	1470	3.58
28	E_u	1508	1370	0.60
28	E_u	1508	1370	0.60
29	E_u	1389	1262	2.28
29	E_u	1389	1262	2.28
30	E_u	991	900	1.52
30	E_u	991	900	1.52
31	E_u	917	833	1.16
31	E_u	917	833	1.16
32	E_u	247	224	0.00
32	E_u	247	224	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39610.8 cm^-1
Scaled (by 0.9086) 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 HF/TZVP

A	B	C
0.14448	0.14448	0.08235

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

Geometric Data calculated at HF/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.460	0.228
C2	-1.264	0.730	0.228
C3	1.264	0.730	0.228
C4	0.000	1.460	-0.228
C5	-1.264	-0.730	-0.228
C6	1.264	-0.730	-0.228
H7	0.000	-1.530	1.314
H8	-1.325	0.765	1.314
H9	1.325	0.765	1.314
H10	0.000	1.530	-1.314
H11	-1.325	-0.765	-1.314
H12	1.325	-0.765	-1.314
H13	0.000	-2.478	-0.149
H14	-2.146	1.239	-0.149
H15	2.146	1.239	-0.149
H16	0.000	2.478	0.149
H17	-2.146	-1.239	0.149
H18	2.146	-1.239	0.149

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5282	2.5282	2.9548	1.5293	1.5293	1.0885	2.8081	2.8081	3.3643	2.1489	2.1489	1.0859	3.4686	3.4686	3.9386	2.1589	2.1589
C2	2.5282		2.5282	1.5293	1.5293	2.9548	2.8081	1.0885	2.8081	2.1489	2.1489	3.3643	3.4686	1.0859	3.4686	2.1589	2.1589	3.9386
C3	2.5282	2.5282		1.5293	2.9548	1.5293	2.8081	2.8081	1.0885	2.1489	3.3643	2.1489	3.4686	3.4686	1.0859	2.1589	3.9386	2.1589
C4	2.9548	1.5293	1.5293		2.5282	2.5282	3.3643	2.1489	2.1489	1.0885	2.8081	2.8081	3.9386	2.1589	2.1589	1.0859	3.4686	3.4686
C5	1.5293	1.5293	2.9548	2.5282		2.5282	2.1489	2.1489	3.3643	2.8081	1.0885	2.8081	2.1589	2.1589	3.9386	3.4686	1.0859	3.4686
C6	1.5293	2.9548	1.5293	2.5282	2.5282		2.1489	3.3643	2.1489	2.8081	2.8081	1.0885	2.1589	3.9386	2.1589	3.4686	3.4686	1.0859
H7	1.0885	2.8081	2.8081	3.3643	2.1489	2.1489		2.6504	2.6504	4.0343	3.0416	3.0416	1.7432	3.7967	3.7967	4.1744	2.4596	2.4596
H8	2.8081	1.0885	2.8081	2.1489	2.1489	3.3643	2.6504		2.6504	3.0416	3.0416	4.0343	3.7967	1.7432	3.7967	2.4596	2.4596	4.1744
H9	2.8081	2.8081	1.0885	2.1489	3.3643	2.1489	2.6504	2.6504		3.0416	4.0343	3.0416	3.7967	3.7967	1.7432	2.4596	4.1744	2.4596
H10	3.3643	2.1489	2.1489	1.0885	2.8081	2.8081	4.0343	3.0416	3.0416		2.6504	2.6504	4.1744	2.4596	2.4596	1.7432	3.7967	3.7967
H11	2.1489	2.1489	3.3643	2.8081	1.0885	2.8081	3.0416	3.0416	4.0343	2.6504		2.6504	2.4596	2.4596	4.1744	3.7967	1.7432	3.7967
H12	2.1489	3.3643	2.1489	2.8081	2.8081	1.0885	3.0416	4.0343	3.0416	2.6504	2.6504		2.4596	4.1744	2.4596	3.7967	3.7967	1.7432
H13	1.0859	3.4686	3.4686	3.9386	2.1589	2.1589	1.7432	3.7967	3.7967	4.1744	2.4596	2.4596		4.2922	4.2922	4.9652	2.4959	2.4959
H14	3.4686	1.0859	3.4686	2.1589	2.1589	3.9386	3.7967	1.7432	3.7967	2.4596	2.4596	4.1744	4.2922		4.2923	2.4959	2.4959	4.9652
H15	3.4686	3.4686	1.0859	2.1589	3.9386	2.1589	3.7967	3.7967	1.7432	2.4596	4.1744	2.4596	4.2922	4.2923		2.4959	4.9652	2.4959
H16	3.9386	2.1589	2.1589	1.0859	3.4686	3.4686	4.1744	2.4596	2.4596	1.7432	3.7967	3.7967	4.9652	2.4959	2.4959		4.2922	4.2922
H17	2.1589	2.1589	3.9386	3.4686	1.0859	3.4686	2.4596	2.4596	4.1744	3.7967	1.7432	3.7967	2.4959	2.4959	4.9652	4.2922		4.2923
H18	2.1589	3.9386	2.1589	3.4686	3.4686	1.0859	2.4596	4.1744	2.4596	3.7967	3.7967	1.7432	2.4959	4.9652	2.4959	4.2922	4.2923

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.500	C1	C5	H11	109.185
C1	C5	H17	110.126	C1	C6	C3	111.500
C1	C6	H12	109.185	C1	C6	H18	110.126
C2	C4	C3	111.500	C2	C4	H10	109.185
C2	C4	H16	110.126	C2	C5	H11	109.185
C2	C5	H17	110.126	C3	C4	H10	109.185
C3	C4	H16	110.126	C3	C6	H12	109.185
C3	C6	H18	110.126	C4	C2	C5	111.500
C4	C2	H8	109.185	C4	C2	H14	110.126
C4	C3	C6	111.500	C4	C3	H9	109.185
C4	C3	H15	110.126	C5	C1	C6	111.500
C5	C1	H7	109.185	C5	C1	H13	110.126
C5	C2	H8	109.185	C5	C2	H14	110.126
C6	C1	H7	109.185	C6	C1	H13	110.126
C6	C3	H9	109.185	C6	C3	H15	110.126
H7	C1	H13	106.585	H8	C2	H14	106.585
H9	C3	H15	106.585	H10	C4	H16	106.585
H11	C5	H17	106.585	H12	C6	H18	106.585

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.146
2	C	-0.146
3	C	-0.146
4	C	-0.146
5	C	-0.146
6	C	-0.146
7	H	0.059
8	H	0.059
9	H	0.059
10	H	0.059
11	H	0.059
12	H	0.059
13	H	0.087
14	H	0.087
15	H	0.087
16	H	0.087
17	H	0.087
18	H	0.087

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	-40.716	0.000	0.000
y	0.000	-40.716	0.000
z	0.000	0.000	-40.004

Traceless
	x	y	z
x	-0.356	0.000	0.000
y	0.000	-0.356	0.000
z	0.000	0.000	0.712

Polar
3z²-r²	1.424
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	9.861	0.000	0.000
y	0.000	9.861	0.000
z	0.000	0.000	8.770

<r²> (average value of r²) Å²

<r²>	165.253
(<r²>)^1/2	12.855

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-234.269681
Energy at 298.15K	-234.284348
HF Energy	-234.269681
Nuclear repulsion energy	256.748687

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	2922	188.78
2	A	3204	2911	0.00
3	A	3180	2889	20.65
4	A	3169	2880	0.00
5	A	3161	2872	54.60
6	A	3155	2867	0.00
7	A	1648	1498	0.00
8	A	1629	1480	8.64
9	A	1610	1463	0.00
10	A	1515	1376	0.00
11	A	1487	1352	0.08
12	A	1459	1325	0.35
13	A	1399	1271	0.00
14	A	1376	1250	0.00
15	A	1363	1239	0.48
16	A	1124	1022	0.21
17	A	1095	995	0.00
18	A	1015	922	0.00
19	A	976	887	0.01
20	A	851	773	0.00
21	A	837	761	1.91
22	A	499	454	0.00
23	A	455	413	0.13
24	A	291	264	0.00
25	A	123	112	0.04
26	B	3206	2913	114.46
27	B	3196	2904	103.21
28	B	3185	2894	67.36
29	B	3169	2880	77.75
30	B	3152	2864	16.34
31	B	3147	2859	19.29
32	B	1629	1480	3.37
33	B	1624	1476	2.65
34	B	1611	1463	0.18
35	B	1504	1367	0.84
36	B	1504	1366	1.28
37	B	1498	1361	0.32
38	B	1414	1285	2.01
39	B	1278	1162	2.42
40	B	1251	1137	0.08
41	B	1194	1085	0.02
42	B	1180	1072	0.00
43	B	1104	1003	1.22
44	B	924	839	1.28
45	B	916	832	0.77
46	B	823	747	0.74
47	B	598	543	0.27
48	B	251	228	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39596.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 35977.3 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/TZVP

A	B	C
0.14736	0.13978	0.08498

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

Geometric Data calculated at HF/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.389	0.018	0.380
C2	0.742	1.327	0.000
C3	0.742	-1.174	-0.380
C4	1.389	-0.018	0.380
C5	-0.742	-1.327	0.000
C6	-0.742	1.174	-0.380
H7	-1.277	0.193	1.447
H8	0.839	2.019	0.831
H9	1.272	-2.101	-0.189
H10	1.277	-0.193	1.447
H11	-0.839	-2.019	0.831
H12	-1.272	2.101	-0.189
H13	-2.456	-0.015	0.189
H14	1.281	1.772	-0.831
H15	0.833	-0.986	-1.447
H16	2.456	0.015	0.189
H17	-1.281	-1.772	-0.831
H18	-0.833	0.986	-1.447

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5295	2.5575	2.7778	1.5401	1.5270	1.0869	3.0279	3.4492	2.8787	2.1575	2.1625	1.0850	3.4162	3.0467	3.8498	2.1640	2.1413
C2	2.5295		2.5295	1.5401	3.0408	1.5401	2.7301	1.0858	3.4740	2.1657	3.7926	2.1663	3.4739	1.0858	2.7302	2.1664	3.7931	2.1657
C3	2.5575	2.5295		1.5270	1.5401	2.7777	3.0469	3.4160	1.0850	2.1413	2.1639	3.8497	3.4491	3.0283	1.0869	2.1625	2.1575	2.8783
C4	2.7778	1.5401	1.5270		2.5295	2.5575	2.8787	2.1575	2.1625	1.0869	3.0279	3.4492	3.8498	2.1640	2.1413	1.0850	3.4162	3.0467
C5	1.5401	3.0408	1.5401	2.5295		2.5295	2.1657	3.7926	2.1663	2.7301	1.0858	3.4740	2.1664	3.7931	2.1657	3.4739	1.0858	2.7302
C6	1.5270	1.5401	2.7777	2.5575	2.5295		2.1413	2.1639	3.8497	3.0469	3.4160	1.0850	2.1625	2.1575	2.8783	3.4491	3.0283	1.0869
H7	1.0869	2.7301	3.0469	2.8787	2.1657	2.1413		2.8611	3.7998	2.5823	2.3374	2.5133	1.7373	3.7712	3.7704	3.9431	3.0085	3.0333
H8	3.0279	1.0858	3.4160	2.1575	3.7926	2.1639	2.8611		4.2664	2.3374	4.3721	2.3464	3.9255	1.7377	3.7712	2.6534	4.6504	3.0085
H9	3.4492	3.4740	1.0850	2.1625	2.1663	3.8497	3.7998	4.2664		2.5133	2.3464	4.9126	4.2888	3.9259	1.7373	2.4548	2.6532	3.9427
H10	2.8787	2.1657	2.1413	1.0869	2.7301	3.0469	2.5823	2.3374	2.5133		2.8611	3.7998	3.9431	3.0085	3.0333	1.7373	3.7712	3.7704
H11	2.1575	3.7926	2.1639	3.0279	1.0858	3.4160	2.3374	4.3721	2.3464	2.8611		4.2664	2.6534	4.6504	3.0085	3.9255	1.7377	3.7712
H12	2.1625	2.1663	3.8497	3.4492	3.4740	1.0850	2.5133	2.3464	4.9126	3.7998	4.2664		2.4548	2.6532	3.9427	4.2888	3.9259	1.7373
H13	1.0850	3.4739	3.4491	3.8498	2.1664	2.1625	1.7373	3.9255	4.2888	3.9431	2.6534	2.4548		4.2665	3.7994	4.9126	2.3464	2.5133
H14	3.4162	1.0858	3.0283	2.1640	3.7931	2.1575	3.7712	1.7377	3.9259	3.0085	4.6504	2.6532	4.2665		2.8617	2.3464	4.3731	2.3376
H15	3.0467	2.7302	1.0869	2.1413	2.1657	2.8783	3.7704	3.7712	1.7373	3.0333	3.0085	3.9427	3.7994	2.8617		2.5133	2.3376	2.5816
H16	3.8498	2.1664	2.1625	1.0850	3.4739	3.4491	3.9431	2.6534	2.4548	1.7373	3.9255	4.2888	4.9126	2.3464	2.5133		4.2665	3.7994
H17	2.1640	3.7931	2.1575	3.4162	1.0858	3.0283	3.0085	4.6504	2.6532	3.7712	1.7377	3.9259	2.3464	4.3731	2.3376	4.2665		2.8617
H18	2.1413	2.1657	2.8783	3.0467	2.7302	1.0869	3.0333	3.0085	3.9427	3.7704	3.7712	1.7373	2.5133	2.3376	2.5816	3.7994	2.8617

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.129	C1	C5	H11	109.270
C1	C5	H17	109.780	C1	C6	C3	65.584
C1	C6	H12	110.635	C1	C6	H18	108.849
C2	C4	C3	111.123	C2	C4	H10	109.855
C2	C4	H16	110.020	C2	C5	H11	126.833
C2	C5	H17	126.866	C3	C4	H10	108.847
C3	C4	H16	110.630	C3	C6	H12	169.543
C3	C6	H18	84.182	C4	C2	C5	56.129
C4	C2	H8	109.270	C4	C2	H14	109.780
C4	C3	C6	65.584	C4	C3	H9	110.635
C4	C3	H15	108.849	C5	C1	C6	111.123
C5	C1	H7	109.855	C5	C1	H13	110.020
C5	C2	H8	126.833	C5	C2	H14	126.866
C6	C1	H7	108.847	C6	C1	H13	110.630
C6	C3	H9	169.543	C6	C3	H15	84.182
H7	C1	H13	106.239	H8	C2	H14	106.301
H9	C3	H15	106.239	H10	C4	H16	106.239
H11	C5	H17	106.301	H12	C6	H18	106.239

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.121
2	C	-0.233
3	C	-0.121
4	C	-0.121
5	C	-0.233
6	C	-0.121
7	H	0.066
8	H	0.079
9	H	0.093
10	H	0.066
11	H	0.079
12	H	0.093
13	H	0.093
14	H	0.080
15	H	0.066
16	H	0.093
17	H	0.080
18	H	0.066

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	-40.600	-0.112	0.000
y	-0.112	-40.737	0.000
z	0.000	0.000	-39.924

Traceless
	x	y	z
x	-0.269	-0.112	0.000
y	-0.112	-0.475	0.000
z	0.000	0.000	0.744

Polar
3z²-r²	1.489
x²-y²	0.137
xy	-0.112
xz	0.000
yz	0.000

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

	x	y	z
x	9.749	0.045	0.000
y	0.045	9.805	0.000
z	0.000	0.000	8.713

<r²> (average value of r²) Å²

<r²>	163.951
(<r²>)^1/2	12.804

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: HF/TZVP

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

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All results from a given calculation for C6H12 (Cyclohexane)

using model chemistry: HF/TZVP

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)