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/3-21G*

	hartrees
Energy at 0K	-234.607782
Energy at 298.15K	-234.622339
Nuclear repulsion energy	254.379307

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3077	2960	0.00
2	A_1g	3034	2919	0.00
3	A_1g	1562	1502	0.00
4	A_1g	1199	1153	0.00
5	A_1g	796	766	0.00
6	A_1g	384	369	0.00
7	A_1u	1392	1339	0.00
8	A_1u	1169	1125	0.00
9	A_1u	1073	1032	0.00
10	A_2g	1400	1347	0.00
11	A_2g	1122	1079	0.00
12	A_2u	3093	2976	126.54
13	A_2u	3035	2920	36.15
14	A_2u	1554	1495	20.37
15	A_2u	1063	1023	2.73
16	A_2u	529	509	1.06
17	E_g	3081	2964	0.00
17	E_g	3081	2964	0.00
18	E_g	3035	2919	0.00
18	E_g	3035	2919	0.00
19	E_g	1541	1482	0.00
19	E_g	1541	1482	0.00
20	E_g	1396	1343	0.00
20	E_g	1396	1343	0.00
21	E_g	1317	1267	0.00
21	E_g	1317	1267	0.00
22	E_g	1042	1003	0.00
22	E_g	1042	1003	0.00
23	E_g	806	776	0.00
23	E_g	806	776	0.00
24	E_g	431	414	0.00
24	E_g	431	414	0.00
25	E_u	3074	2957	90.98
25	E_u	3074	2957	90.98
26	E_u	3032	2917	28.93
26	E_u	3032	2917	28.93
27	E_u	1541	1483	5.97
27	E_u	1541	1483	5.97
28	E_u	1415	1361	0.00
28	E_u	1415	1361	0.00
29	E_u	1325	1275	1.20
29	E_u	1325	1275	1.20
30	E_u	940	905	4.09
30	E_u	940	905	4.09
31	E_u	857	824	2.12
31	E_u	857	824	2.12
32	E_u	231	222	0.05
32	E_u	231	222	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37802.9 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 36366.4 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/3-21G*

A	B	C
0.14206	0.14206	0.08136

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.470	0.240
C2	-1.273	0.735	0.240
C3	1.273	0.735	0.240
C4	0.000	1.470	-0.240
C5	-1.273	-0.735	-0.240
C6	1.273	-0.735	-0.240
H7	0.000	-1.508	1.338
H8	-1.306	0.754	1.338
H9	1.306	0.754	1.338
H10	0.000	1.508	-1.338
H11	-1.306	-0.754	-1.338
H12	1.306	-0.754	-1.338
H13	0.000	-2.504	-0.127
H14	-2.168	1.252	-0.127
H15	2.168	1.252	-0.127
H16	0.000	2.504	0.127
H17	-2.168	-1.252	0.127
H18	2.168	-1.252	0.127

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5457	2.5457	2.9784	1.5461	1.5461	1.0991	2.8028	2.8028	3.3698	2.1698	2.1698	1.0972	3.4991	3.4991	3.9751	2.1821	2.1821
C2	2.5457		2.5457	1.5461	1.5461	2.9784	2.8028	1.0991	2.8028	2.1698	2.1698	3.3698	3.4991	1.0972	3.4991	2.1821	2.1821	3.9751
C3	2.5457	2.5457		1.5461	2.9784	1.5461	2.8028	2.8028	1.0991	2.1698	3.3698	2.1698	3.4991	3.4991	1.0972	2.1821	3.9751	2.1821
C4	2.9784	1.5461	1.5461		2.5457	2.5457	3.3698	2.1698	2.1698	1.0991	2.8028	2.8028	3.9751	2.1821	2.1821	1.0972	3.4991	3.4991
C5	1.5461	1.5461	2.9784	2.5457		2.5457	2.1698	2.1698	3.3698	2.8028	1.0991	2.8028	2.1821	2.1821	3.9751	3.4991	1.0972	3.4991
C6	1.5461	2.9784	1.5461	2.5457	2.5457		2.1698	3.3698	2.1698	2.8028	2.8028	1.0991	2.1821	3.9751	2.1821	3.4991	3.4991	1.0972
H7	1.0991	2.8028	2.8028	3.3698	2.1698	2.1698		2.6112	2.6112	4.0318	3.0720	3.0720	1.7720	3.8031	3.8031	4.1902	2.4968	2.4968
H8	2.8028	1.0991	2.8028	2.1698	2.1698	3.3698	2.6112		2.6112	3.0720	3.0720	4.0318	3.8031	1.7720	3.8031	2.4968	2.4968	4.1902
H9	2.8028	2.8028	1.0991	2.1698	3.3698	2.1698	2.6112	2.6112		3.0720	4.0318	3.0720	3.8031	3.8031	1.7720	2.4968	4.1902	2.4968
H10	3.3698	2.1698	2.1698	1.0991	2.8028	2.8028	4.0318	3.0720	3.0720		2.6112	2.6112	4.1902	2.4968	2.4968	1.7720	3.8031	3.8031
H11	2.1698	2.1698	3.3698	2.8028	1.0991	2.8028	3.0720	3.0720	4.0318	2.6112		2.6112	2.4968	2.4968	4.1902	3.8031	1.7720	3.8031
H12	2.1698	3.3698	2.1698	2.8028	2.8028	1.0991	3.0720	4.0318	3.0720	2.6112	2.6112		2.4968	4.1902	2.4968	3.8031	3.8031	1.7720
H13	1.0972	3.4991	3.4991	3.9751	2.1821	2.1821	1.7720	3.8031	3.8031	4.1902	2.4968	2.4968		4.3366	4.3366	5.0139	2.5166	2.5166
H14	3.4991	1.0972	3.4991	2.1821	2.1821	3.9751	3.8031	1.7720	3.8031	2.4968	2.4968	4.1902	4.3366		4.3366	2.5166	2.5166	5.0139
H15	3.4991	3.4991	1.0972	2.1821	3.9751	2.1821	3.8031	3.8031	1.7720	2.4968	4.1902	2.4968	4.3366	4.3366		2.5166	5.0139	2.5166
H16	3.9751	2.1821	2.1821	1.0972	3.4991	3.4991	4.1902	2.4968	2.4968	1.7720	3.8031	3.8031	5.0139	2.5166	2.5166		4.3366	4.3366
H17	2.1821	2.1821	3.9751	3.4991	1.0972	3.4991	2.4968	2.4968	4.1902	3.8031	1.7720	3.8031	2.5166	2.5166	5.0139	4.3366		4.3366
H18	2.1821	3.9751	2.1821	3.4991	3.4991	1.0972	2.4968	4.1902	2.4968	3.8031	3.8031	1.7720	2.5166	5.0139	2.5166	4.3366	4.3366

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	110.828	C1	C5	H11	109.056
C1	C5	H17	110.128	C1	C6	C3	110.828
C1	C6	H12	109.056	C1	C6	H18	110.128
C2	C4	C3	110.828	C2	C4	H10	109.056
C2	C4	H16	110.128	C2	C5	H11	109.056
C2	C5	H17	110.128	C3	C4	H10	109.056
C3	C4	H16	110.128	C3	C6	H12	109.056
C3	C6	H18	110.128	C4	C2	C5	110.828
C4	C2	H8	109.056	C4	C2	H14	110.128
C4	C3	C6	110.828	C4	C3	H9	109.056
C4	C3	H15	110.128	C5	C1	C6	110.828
C5	C1	H7	109.056	C5	C1	H13	110.128
C5	C2	H8	109.056	C5	C2	H14	110.128
C6	C1	H7	109.056	C6	C1	H13	110.128
C6	C3	H9	109.056	C6	C3	H15	110.128
H7	C1	H13	107.572	H8	C2	H14	107.572
H9	C3	H15	107.572	H10	C4	H16	107.572
H11	C5	H17	107.572	H12	C6	H18	107.572

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.364
2	C	-0.364
3	C	-0.364
4	C	-0.364
5	C	-0.364
6	C	-0.364
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.181
11	H	0.181
12	H	0.181
13	H	0.183
14	H	0.183
15	H	0.183
16	H	0.183
17	H	0.183
18	H	0.183

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	-40.125	0.000	0.000
y	0.000	-40.125	0.000
z	0.000	0.000	-39.705

Traceless
	x	y	z
x	-0.210	0.000	0.000
y	0.000	-0.210	0.000
z	0.000	0.000	0.419

Polar
3z²-r²	0.839
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	8.966	0.000	0.000
y	0.000	8.966	0.000
z	0.000	0.000	7.930

<r²> (average value of r²) Å²

<r²>	166.906
(<r²>)^1/2	12.919

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-234.597685
Energy at 298.15K	-234.611986
Nuclear repulsion energy	254.648608

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	2988	101.07
2	A	3088	2971	0.00
3	A	3071	2955	4.42
4	A	3054	2938	0.00
5	A	3048	2932	36.14
6	A	3043	2927	0.00
7	A	1573	1514	0.00
8	A	1566	1506	14.93
9	A	1547	1488	0.00
10	A	1397	1344	0.00
11	A	1396	1343	0.16
12	A	1366	1314	0.30
13	A	1339	1288	0.00
14	A	1296	1247	0.00
15	A	1291	1242	0.64
16	A	1058	1018	0.27
17	A	1029	990	0.00
18	A	959	923	0.00
19	A	925	890	0.07
20	A	800	770	0.00
21	A	792	762	2.95
22	A	469	451	0.00
23	A	435	419	0.63
24	A	278	267	0.00
25	A	96	92	0.01
26	B	3096	2978	47.24
27	B	3086	2968	49.11
28	B	3073	2957	49.23
29	B	3053	2937	59.34
30	B	3041	2925	8.57
31	B	3036	2920	20.78
32	B	1557	1498	5.31
33	B	1551	1492	4.26
34	B	1548	1489	0.17
35	B	1415	1362	0.06
36	B	1413	1359	0.03
37	B	1399	1346	0.65
38	B	1351	1299	1.59
39	B	1201	1156	0.92
40	B	1182	1137	1.39
41	B	1163	1119	0.18
42	B	1069	1029	0.00
43	B	1040	1000	2.36
44	B	865	832	2.50
45	B	851	819	1.49
46	B	782	752	2.86
47	B	570	548	0.93
48	B	246	237	0.07

Unscaled Zero Point Vibrational Energy (zpe) 37803.8 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 36367.2 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/3-21G*

A	B	C
0.14526	0.13718	0.08428

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.225	-0.660	0.400
C2	0.000	1.535	-0.000
C3	1.225	-0.660	-0.400
C4	1.225	0.660	0.400
C5	-0.000	-1.535	-0.000
C6	-1.225	0.660	-0.400
H7	-1.180	-0.423	1.471
H8	-0.270	2.186	0.840
H9	2.154	-1.217	-0.227
H10	1.180	0.423	1.471
H11	0.270	-2.186	0.840
H12	-2.154	1.217	-0.227
H13	-2.154	-1.216	0.228
H14	0.272	2.185	-0.842
H15	1.181	-0.424	-1.471
H16	2.154	1.216	0.228
H17	-0.272	-2.185	-0.842
H18	-1.181	0.424	-1.471

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5455	2.5764	2.7819	1.5575	1.5434	1.0978	3.0336	3.4807	2.8469	2.1814	2.1858	1.0965	3.4456	3.0569	3.8679	2.1852	2.1624
C2	2.5455		2.5454	1.5575	3.0709	1.5575	2.7198	1.0969	3.5016	2.1896	3.8248	2.1892	3.5017	1.0969	2.7195	2.1891	3.8237	2.1897
C3	2.5764	2.5454		1.5434	1.5575	2.7824	3.0562	3.4459	1.0965	2.1625	2.1853	3.8683	3.4809	3.0325	1.0978	2.1857	2.1814	2.8480
C4	2.7819	1.5575	1.5434		2.5455	2.5764	2.8469	2.1814	2.1858	1.0978	3.0336	3.4807	3.8679	2.1852	2.1624	1.0965	3.4456	3.0569
C5	1.5575	3.0709	1.5575	2.5455		2.5454	2.1896	3.8248	2.1892	2.7198	1.0969	3.5016	2.1891	3.8237	2.1897	3.5017	1.0969	2.7195
C6	1.5434	1.5575	2.7824	2.5764	2.5454		2.1625	2.1853	3.8683	3.0562	3.4459	1.0965	2.1857	2.1814	2.8480	3.4809	3.0325	1.0978
H7	1.0978	2.7198	3.0562	2.8469	2.1896	2.1625		2.8348	3.8249	2.5082	2.3686	2.5538	1.7663	3.7764	3.7728	3.9178	3.0459	3.0616
H8	3.0336	1.0969	3.4459	2.1814	3.8248	2.1853	2.8348		4.3121	2.3686	4.4055	2.3718	3.9362	1.7673	3.7763	2.6821	4.6832	3.0457
H9	3.4807	3.5016	1.0965	2.1858	2.1892	3.8683	3.8249	4.3121		2.5538	2.3718	4.9469	4.3315	3.9353	1.7663	2.4746	2.6828	3.9191
H10	2.8469	2.1896	2.1625	1.0978	2.7198	3.0562	2.5082	2.3686	2.5538		2.8348	3.8249	3.9178	3.0459	3.0616	1.7663	3.7764	3.7728
H11	2.1814	3.8248	2.1853	3.0336	1.0969	3.4459	2.3686	4.4055	2.3718	2.8348		4.3121	2.6821	4.6832	3.0457	3.9362	1.7673	3.7763
H12	2.1858	2.1892	3.8683	3.4807	3.5016	1.0965	2.5538	2.3718	4.9469	3.8249	4.3121		2.4746	2.6828	3.9191	4.3315	3.9353	1.7663
H13	1.0965	3.5017	3.4809	3.8679	2.1891	2.1857	1.7663	3.9362	4.3315	3.9178	2.6821	2.4746		4.3118	3.8261	4.9466	2.3720	2.5536
H14	3.4456	1.0969	3.0325	2.1852	3.8237	2.1814	3.7764	1.7673	3.9353	3.0459	4.6832	2.6828	4.3118		2.8331	2.3720	4.4028	2.3682
H15	3.0569	2.7195	1.0978	2.1624	2.1897	2.8480	3.7728	3.7763	1.7663	3.0616	3.0457	3.9191	3.8261	2.8331		2.5536	2.3682	2.5103
H16	3.8679	2.1891	2.1857	1.0965	3.5017	3.4809	3.9178	2.6821	2.4746	1.7663	3.9362	4.3315	4.9466	2.3720	2.5536		4.3118	3.8261
H17	2.1852	3.8237	2.1814	3.4456	1.0969	3.0325	3.0459	4.6832	2.6828	3.7764	1.7673	3.9353	2.3720	4.4028	2.3682	4.3118		2.8331
H18	2.1624	2.1897	2.8480	3.0569	2.7195	1.0978	3.0616	3.0457	3.9191	3.7728	3.7763	1.7663	2.5536	2.3682	2.5103	3.8261	2.8331

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.803	C1	C5	H11	109.304
C1	C5	H17	109.598	C1	C6	C3	66.051
C1	C6	H12	110.645	C1	C6	H18	108.742
C2	C4	C3	110.343	C2	C4	H10	109.896
C2	C4	H16	109.935	C2	C5	H11	126.379
C2	C5	H17	126.288	C3	C4	H10	108.752
C3	C4	H16	110.639	C3	C6	H12	170.601
C3	C6	H18	82.137	C4	C2	C5	55.803
C4	C2	H8	109.304	C4	C2	H14	109.598
C4	C3	C6	66.051	C4	C3	H9	110.645
C4	C3	H15	108.742	C5	C1	C6	110.343
C5	C1	H7	109.896	C5	C1	H13	109.935
C5	C2	H8	126.379	C5	C2	H14	126.288
C6	C1	H7	108.752	C6	C1	H13	110.639
C6	C3	H9	170.601	C6	C3	H15	82.137
H7	C1	H13	107.214	H8	C2	H14	107.334
H9	C3	H15	107.210	H10	C4	H16	107.214
H11	C5	H17	107.334	H12	C6	H18	107.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.375
2	C	-0.359
3	C	-0.375
4	C	-0.375
5	C	-0.359
6	C	-0.375
7	H	0.185
8	H	0.184
9	H	0.185
10	H	0.185
11	H	0.184
12	H	0.185
13	H	0.185
14	H	0.184
15	H	0.185
16	H	0.185
17	H	0.184
18	H	0.185

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	-39.934	-0.000	0.000
y	-0.000	-40.195	0.000
z	0.000	0.000	-39.597

Traceless
	x	y	z
x	-0.038	-0.000	0.000
y	-0.000	-0.430	0.000
z	0.000	0.000	0.467

Polar
3z²-r²	0.934
x²-y²	0.261
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	8.815	0.000	0.000
y	0.000	8.843	0.000
z	0.000	0.000	7.875

<r²> (average value of r²) Å²

<r²>	165.354
(<r²>)^1/2	12.859

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B3LYP/3-21G*

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: B3LYP/3-21G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)