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 TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-235.978760
Energy at 298.15K	-235.993171
HF Energy	-235.978760
Nuclear repulsion energy	255.834760

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3047	2950	0.00
2	A_1g	2995	2900	0.00
3	A_1g	1514	1466	0.00
4	A_1g	1182	1144	0.00
5	A_1g	802	777	0.00
6	A_1g	359	348	0.00
7	A_1u	1368	1325	0.00
8	A_1u	1117	1082	0.00
9	A_1u	1095	1060	0.00
10	A_2g	1348	1305	0.00
11	A_2g	1060	1026	0.00
12	A_2u	3054	2957	160.35
13	A_2u	3002	2907	72.56
14	A_2u	1499	1452	12.67
15	A_2u	1042	1009	1.97
16	A_2u	494	479	0.45
17	E_g	3046	2949	0.00
17	E_g	3046	2949	0.00
18	E_g	3000	2905	0.00
18	E_g	3000	2905	0.00
19	E_g	1489	1441	0.00
19	E_g	1489	1441	0.00
20	E_g	1374	1330	0.00
20	E_g	1374	1330	0.00
21	E_g	1290	1249	0.00
21	E_g	1290	1249	0.00
22	E_g	1033	1000	0.00
22	E_g	1033	1000	0.00
23	E_g	782	757	0.00
23	E_g	782	757	0.00
24	E_g	412	399	0.00
24	E_g	412	399	0.00
25	E_u	3043	2946	127.50
25	E_u	3043	2946	127.50
26	E_u	2994	2899	30.52
26	E_u	2994	2899	30.52
27	E_u	1494	1446	3.34
27	E_u	1494	1446	3.34
28	E_u	1384	1340	0.76
28	E_u	1384	1340	0.76
29	E_u	1283	1243	2.07
29	E_u	1283	1243	2.07
30	E_u	906	877	1.52
30	E_u	906	877	1.52
31	E_u	863	836	1.88
31	E_u	863	836	1.88
32	E_u	218	211	0.00
32	E_u	218	211	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37098.4 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 35922.3 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 TPSSh/cc-pVTZ

A	B	C
0.14382	0.14382	0.08213

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.462	0.228
C2	-1.266	0.731	0.228
C3	1.266	0.731	0.228
C4	0.000	1.462	-0.228
C5	-1.266	-0.731	-0.228
C6	1.266	-0.731	-0.228
H7	0.000	-1.531	1.323
H8	-1.326	0.765	1.323
H9	1.326	0.765	1.323
H10	0.000	1.531	-1.323
H11	-1.326	-0.765	-1.323
H12	1.326	-0.765	-1.323
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		2.5321	2.5321	2.9591	1.5311	1.5311	1.0972	2.8138	2.8138	3.3703	2.1553	2.1553	1.0956	3.4834	3.4834	3.9558	2.1713	2.1713
C2	2.5321		2.5321	1.5311	1.5311	2.9591	2.8138	1.0972	2.8138	2.1553	2.1553	3.3703	3.4834	1.0956	3.4834	2.1713	2.1713	3.9558
C3	2.5321	2.5321		1.5311	2.9591	1.5311	2.8138	2.8138	1.0972	2.1553	3.3703	2.1553	3.4834	3.4834	1.0956	2.1713	3.9558	2.1713
C4	2.9591	1.5311	1.5311		2.5321	2.5321	3.3703	2.1553	2.1553	1.0972	2.8138	2.8138	3.9558	2.1713	2.1713	1.0956	3.4834	3.4834
C5	1.5311	1.5311	2.9591	2.5321		2.5321	2.1553	2.1553	3.3703	2.8138	1.0972	2.8138	2.1713	2.1713	3.9558	3.4834	1.0956	3.4834
C6	1.5311	2.9591	1.5311	2.5321	2.5321		2.1553	3.3703	2.1553	2.8138	2.8138	1.0972	2.1713	3.9558	2.1713	3.4834	3.4834	1.0956
H7	1.0972	2.8138	2.8138	3.3703	2.1553	2.1553		2.6513	2.6513	4.0459	3.0562	3.0562	1.7533	3.8108	3.8108	4.1930	2.4765	2.4765
H8	2.8138	1.0972	2.8138	2.1553	2.1553	3.3703	2.6513		2.6513	3.0562	3.0562	4.0459	3.8108	1.7533	3.8108	2.4765	2.4765	4.1930
H9	2.8138	2.8138	1.0972	2.1553	3.3703	2.1553	2.6513	2.6513		3.0562	4.0459	3.0562	3.8108	3.8108	1.7533	2.4765	4.1930	2.4765
H10	3.3703	2.1553	2.1553	1.0972	2.8138	2.8138	4.0459	3.0562	3.0562		2.6513	2.6513	4.1930	2.4765	2.4765	1.7533	3.8108	3.8108
H11	2.1553	2.1553	3.3703	2.8138	1.0972	2.8138	3.0562	3.0562	4.0459	2.6513		2.6513	2.4765	2.4765	4.1930	3.8108	1.7533	3.8108
H12	2.1553	3.3703	2.1553	2.8138	2.8138	1.0972	3.0562	4.0459	3.0562	2.6513	2.6513		2.4765	4.1930	2.4765	3.8108	3.8108	1.7533
H13	1.0956	3.4834	3.4834	3.9558	2.1713	2.1713	1.7533	3.8108	3.8108	4.1930	2.4765	2.4765		4.3179	4.3179	4.9941	2.5093	2.5093
H14	3.4834	1.0956	3.4834	2.1713	2.1713	3.9558	3.8108	1.7533	3.8108	2.4765	2.4765	4.1930	4.3179		4.3179	2.5093	2.5093	4.9941
H15	3.4834	3.4834	1.0956	2.1713	3.9558	2.1713	3.8108	3.8108	1.7533	2.4765	4.1930	2.4765	4.3179	4.3179		2.5093	4.9941	2.5093
H16	3.9558	2.1713	2.1713	1.0956	3.4834	3.4834	4.1930	2.4765	2.4765	1.7533	3.8108	3.8108	4.9941	2.5093	2.5093		4.3179	4.3179
H17	2.1713	2.1713	3.9558	3.4834	1.0956	3.4834	2.4765	2.4765	4.1930	3.8108	1.7533	3.8108	2.5093	2.5093	4.9941	4.3179		4.3179
H18	2.1713	3.9558	2.1713	3.4834	3.4834	1.0956	2.4765	4.1930	2.4765	3.8108	3.8108	1.7533	2.5093	4.9941	2.5093	4.3179	4.3179

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.561	C1	C5	H11	109.061
C1	C5	H17	110.409	C1	C6	C3	111.561
C1	C6	H12	109.061	C1	C6	H18	110.409
C2	C4	C3	111.561	C2	C4	H10	109.061
C2	C4	H16	110.409	C2	C5	H11	109.061
C2	C5	H17	110.409	C3	C4	H10	109.061
C3	C4	H16	110.409	C3	C6	H12	109.061
C3	C6	H18	110.409	C4	C2	C5	111.561
C4	C2	H8	109.061	C4	C2	H14	110.409
C4	C3	C6	111.561	C4	C3	H9	109.061
C4	C3	H15	110.409	C5	C1	C6	111.561
C5	C1	H7	109.061	C5	C1	H13	110.409
C5	C2	H8	109.061	C5	C2	H14	110.409
C6	C1	H7	109.061	C6	C1	H13	110.409
C6	C3	H9	109.061	C6	C3	H15	110.409
H7	C1	H13	106.176	H8	C2	H14	106.176
H9	C3	H15	106.176	H10	C4	H16	106.176
H11	C5	H17	106.176	H12	C6	H18	106.176

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.100
2	C	-0.100
3	C	-0.100
4	C	-0.100
5	C	-0.100
6	C	-0.100
7	H	0.045
8	H	0.045
9	H	0.045
10	H	0.045
11	H	0.045
12	H	0.045
13	H	0.056
14	H	0.056
15	H	0.056
16	H	0.056
17	H	0.056
18	H	0.056

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

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

	x	y	z
x	10.807	0.000	0.000
y	0.000	10.808	0.000
z	0.000	0.000	9.332

<r²> (average value of r²) Å²

<r²>	165.665
(<r²>)^1/2	12.871

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-235.968084
Energy at 298.15K
HF Energy	-235.968084
Nuclear repulsion energy	255.437014

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	2976	142.45
2	A	3056	2959	0.70
3	A	3040	2944	0.02
4	A	3025	2929	13.28
5	A	3020	2925	42.70
6	A	3011	2916	0.03
7	A	1526	1477	0.07
8	A	1513	1465	8.04
9	A	1489	1442	0.00
10	A	1373	1330	0.00
11	A	1351	1308	0.18
12	A	1342	1300	0.00
13	A	1298	1257	0.19
14	A	1267	1227	0.00
15	A	1254	1214	0.00
16	A	1056	1023	0.21
17	A	1028	996	0.00
18	A	950	920	0.05
19	A	877	849	0.00
20	A	798	772	0.05
21	A	768	743	1.98
22	A	452	438	0.00
23	A	428	414	0.31
24	A	285	276	0.00
25	A	101i	98i	0.00
26	B	3065	2967	62.07
27	B	3054	2957	69.05
28	B	3042	2946	59.82
29	B	3026	2930	81.52
30	B	3012	2916	3.64
31	B	3005	2910	34.81
32	B	1508	1460	2.62
33	B	1500	1452	2.24
34	B	1493	1445	0.45
35	B	1384	1341	1.92
36	B	1373	1330	2.39
37	B	1368	1324	1.04
38	B	1311	1270	1.38
39	B	1163	1126	1.48
40	B	1160	1123	0.15
41	B	1108	1073	0.01
42	B	1095	1061	0.03
43	B	1009	977	1.05
44	B	865	837	1.86
45	B	860	833	1.52
46	B	764	740	0.73
47	B	543	526	0.58
48	B	201	195	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37044.8 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 35870.5 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 TPSSh/cc-pVTZ

A	B	C
0.14457	0.13983	0.08378

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.357	-0.004	0.429
C2	0.777	1.269	-0.210
C3	0.777	-1.264	-0.214
C4	1.357	0.004	0.429
C5	-0.777	-1.269	-0.210
C6	-0.777	1.264	-0.214
H7	-1.147	-0.000	1.503
H8	1.152	2.151	0.314
H9	1.158	-2.144	0.309
H10	1.147	0.000	1.503
H11	-1.152	-2.151	0.314
H12	-1.158	2.144	0.309
H13	-2.446	-0.003	0.329
H14	1.149	1.339	-1.236
H15	1.142	-1.338	-1.244
H16	2.446	0.003	0.329
H17	-1.149	-1.339	-1.236
H18	-1.142	1.338	-1.244

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5657	2.5604	2.7142	1.5309	1.5363	1.0948	3.3100	3.3046	2.7249	2.1596	2.1612	1.0935	3.2952	3.2898	3.8044	2.1442	2.1556
C2	2.5657		2.5329	1.5309	2.9751	1.5538	2.8718	1.0930	3.4733	2.1639	3.9612	2.1865	3.5064	1.0937	2.8280	2.1632	3.4002	2.1805
C3	2.5604	2.5329		1.5363	1.5538	2.9679	2.8724	3.4764	1.0927	2.1649	2.1880	3.9545	3.5035	2.8213	1.0945	2.1651	2.1815	3.3935
C4	2.7142	1.5309	1.5363		2.5657	2.5604	2.7249	2.1596	2.1612	1.0948	3.3100	3.3046	3.8044	2.1442	2.1556	1.0935	3.2952	3.2898
C5	1.5309	2.9751	1.5538	2.5657		2.5329	2.1639	3.9612	2.1865	2.8718	1.0930	3.4733	2.1632	3.4002	2.1805	3.5064	1.0937	2.8280
C6	1.5363	1.5538	2.9679	2.5604	2.5329		2.1649	2.1880	3.9545	2.8724	3.4764	1.0927	2.1651	2.1815	3.3935	3.5035	2.8213	1.0945
H7	1.0948	2.8718	2.8724	2.7249	2.1639	2.1649		3.3658	3.3670	2.2939	2.4579	2.4546	1.7510	3.8171	3.8179	3.7799	3.0493	3.0558
H8	3.3100	1.0930	3.4764	2.1596	3.9612	2.1880	3.3658		4.2955	2.4579	4.8806	2.3104	4.1938	1.7501	3.8215	2.5078	4.4587	2.8897
H9	3.3046	3.4733	1.0927	2.1612	2.1865	3.9545	3.3670	4.2955		2.4546	2.3104	4.8742	4.1924	3.8108	1.7496	2.5040	2.8914	4.4533
H10	2.7249	2.1639	2.1649	1.0948	2.8718	2.8724	2.2939	2.4579	2.4546		3.3658	3.3670	3.7799	3.0493	3.0558	1.7510	3.8171	3.8179
H11	2.1596	3.9612	2.1880	3.3100	1.0930	3.4764	2.4579	4.8806	2.3104	3.3658		4.2955	2.5078	4.4587	2.8897	4.1938	1.7501	3.8215
H12	2.1612	2.1865	3.9545	3.3046	3.4733	1.0927	2.4546	2.3104	4.8742	3.3670	4.2955		2.5040	2.8914	4.4533	4.1924	3.8108	1.7496
H13	1.0935	3.5064	3.5035	3.8044	2.1632	2.1651	1.7510	4.1938	4.1924	3.7799	2.5078	2.5040		4.1444	4.1390	4.8920	2.4327	2.4441
H14	3.2952	1.0937	2.8213	2.1442	3.4002	2.1815	3.8171	1.7501	3.8108	3.0493	4.4587	2.8914	4.1444		2.6775	2.4327	3.5289	2.2911
H15	3.2898	2.8280	1.0945	2.1556	2.1805	3.3935	3.8179	3.8215	1.7496	3.0558	2.8897	4.4533	4.1390	2.6775		2.4441	2.2911	3.5189
H16	3.8044	2.1632	2.1651	1.0935	3.5064	3.5035	3.7799	2.5078	2.5040	1.7510	4.1938	4.1924	4.8920	2.4327	2.4441		4.1444	4.1390
H17	2.1442	3.4002	2.1815	3.2952	1.0937	2.8213	3.0493	4.4587	2.8914	3.8171	1.7501	3.8108	2.4327	3.5289	2.2911	4.1444		2.6775
H18	2.1556	2.1805	3.3935	3.2898	2.8280	1.0945	3.0558	2.8897	4.4533	3.8179	3.8215	1.7496	2.4441	2.2911	3.5189	4.1390	2.6775

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	59.580	C1	C5	H11	109.654
C1	C5	H17	108.412	C1	C6	C3	59.610
C1	C6	H12	109.430	C1	C6	H18	108.888
C2	C4	C3	111.346	C2	C4	H10	109.889
C2	C4	H16	109.907	C2	C5	H11	150.221
C2	C5	H17	103.452	C3	C4	H10	109.592
C3	C4	H16	109.686	C3	C6	H12	150.320
C3	C6	H18	103.433	C4	C2	C5	59.580
C4	C2	H8	109.654	C4	C2	H14	108.412
C4	C3	C6	59.610	C4	C3	H9	109.430
C4	C3	H15	108.888	C5	C1	C6	111.346
C5	C1	H7	109.889	C5	C1	H13	109.907
C5	C2	H8	150.221	C5	C2	H14	103.452
C6	C1	H7	109.592	C6	C1	H13	109.686
C6	C3	H9	150.320	C6	C3	H15	103.433
H7	C1	H13	106.293	H8	C2	H14	106.327
H9	C3	H15	106.246	H10	C4	H16	106.293
H11	C5	H17	106.327	H12	C6	H18	106.246

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.085
2	C	-0.108
3	C	-0.108
4	C	-0.085
5	C	-0.108
6	C	-0.108
7	H	0.041
8	H	0.056
9	H	0.056
10	H	0.041
11	H	0.056
12	H	0.056
13	H	0.055
14	H	0.047
15	H	0.047
16	H	0.055
17	H	0.047
18	H	0.047

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	0.043	0.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.719	-0.000	0.000
y	-0.000	10.698	0.000
z	0.000	0.000	9.227

<r²> (average value of r²) Å²

<r²>	165.445
(<r²>)^1/2	12.863

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: TPSSh/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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12 (Cyclohexane)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)