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All results from a given calculation for C6H12 (Cyclohexane)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Chair 1A1g
1 2 no twist boat 1A

Conformer 1 (Chair)

Jump to S1C2
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-233.541898
Energy at 298.15K-233.556478
HF Energy-232.913740
Nuclear repulsion energy252.847061
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 MP4/3-21G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1g 3055 2962        
2 A1g 3013 2922        
3 A1g 1573 1526        
4 A1g 1209 1173        
5 A1g 781 757        
6 A1g 382 370        
7 A1u 1400 1358        
8 A1u 1171 1136        
9 A1u 1063 1031        
10 A2g 1402 1360        
11 A2g 1123 1089        
12 A2u 3072 2979        
13 A2u 3010 2919        
14 A2u 1568 1520        
15 A2u 1064 1032        
16 A2u 527 511        
17 Eg 3060 2968        
17 Eg 3060 2968        
18 Eg 3010 2919        
18 Eg 3010 2919        
19 Eg 1556 1509        
19 Eg 1556 1509        
20 Eg 1405 1363        
20 Eg 1405 1363        
21 Eg 1315 1275        
21 Eg 1315 1275        
22 Eg 1031 1000        
22 Eg 1031 1000        
23 Eg 808 784        
23 Eg 808 784        
24 Eg 434 421        
24 Eg 434 421        
25 Eu 3052 2960        
25 Eu 3052 2960        
26 Eu 3010 2919        
26 Eu 3010 2919        
27 Eu 1556 1509        
27 Eu 1556 1509        
28 Eu 1418 1375        
28 Eu 1417 1375        
29 Eu 1328 1288        
29 Eu 1328 1288        
30 Eu 946 918        
30 Eu 946 917        
31 Eu 842 817        
31 Eu 842 816        
32 Eu 235 228        
32 Eu 234 226        

Unscaled Zero Point Vibrational Energy (zpe) 37710.7 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 36571.8 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 MP4/3-21G
ABC
0.14028 0.14028 0.08040

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 -1.479 0.244
C2 -1.281 0.740 0.244
C3 1.281 0.740 0.244
C4 0.000 1.479 -0.244
C5 -1.281 -0.740 -0.244
C6 1.281 -0.740 -0.244
H7 0.000 -1.507 1.347
H8 -1.305 0.753 1.347
H9 1.305 0.753 1.347
H10 0.000 1.507 -1.347
H11 -1.305 -0.753 -1.347
H12 1.305 -0.753 -1.347
H13 0.000 -2.519 -0.120
H14 -2.182 1.260 -0.120
H15 2.182 1.260 -0.120
H16 0.000 2.519 0.120
H17 -2.182 -1.260 0.120
H18 2.182 -1.260 0.120

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C12.56222.56222.99851.55761.55761.10342.81132.81133.38322.18182.18181.10173.52053.52054.00052.19632.1963
C22.56222.56221.55761.55762.99852.81131.10342.81132.18182.18183.38323.52051.10173.52052.19632.19634.0005
C32.56222.56221.55762.99851.55762.81132.81131.10342.18183.38322.18183.52053.52051.10172.19634.00052.1963
C42.99851.55761.55762.56222.56223.38322.18182.18181.10342.81132.81134.00052.19632.19631.10173.52053.5205
C51.55761.55762.99852.56222.56222.18182.18183.38322.81131.10342.81132.19632.19634.00053.52051.10173.5205
C61.55762.99851.55762.56222.56222.18183.38322.18182.81132.81131.10342.19634.00052.19633.52053.52051.1017
H71.10342.81132.81133.38322.18182.18182.60952.60954.04183.08653.08651.78223.81613.81614.20882.51552.5155
H82.81131.10342.81132.18182.18183.38322.60952.60953.08653.08654.04183.81611.78223.81612.51552.51554.2088
H92.81132.81131.10342.18183.38322.18182.60952.60953.08654.04183.08653.81613.81611.78222.51554.20882.5155
H103.38322.18182.18181.10342.81132.81134.04183.08653.08652.60952.60954.20882.51552.51551.78223.81613.8161
H112.18182.18183.38322.81131.10342.81133.08653.08654.04182.60952.60952.51552.51554.20883.81611.78223.8161
H122.18183.38322.18182.81132.81131.10343.08654.04183.08652.60952.60952.51554.20882.51553.81613.81611.7822
H131.10173.52053.52054.00052.19632.19631.78223.81613.81614.20882.51552.51554.36364.36365.04432.53072.5307
H143.52051.10173.52052.19632.19634.00053.81611.78223.81612.51552.51554.20884.36364.36362.53072.53075.0443
H153.52053.52051.10172.19634.00052.19633.81613.81611.78222.51554.20882.51554.36364.36362.53075.04432.5307
H164.00052.19632.19631.10173.52053.52054.20882.51552.51551.78223.81613.81615.04432.53072.53074.36364.3636
H172.19632.19634.00053.52051.10173.52052.51552.51554.20883.81611.78223.81612.53072.53075.04434.36364.3636
H182.19634.00052.19633.52053.52051.10172.51554.20882.51553.81613.81611.78222.53075.04432.53074.36364.3636

picture of Cyclohexane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C5 C2 110.665 C1 C5 H11 108.953
C1 C5 H17 110.179 C1 C6 C3 110.665
C1 C6 H12 108.953 C1 C6 H18 110.179
C2 C4 C3 110.665 C2 C4 H10 108.953
C2 C4 H16 110.179 C2 C5 H11 108.953
C2 C5 H17 110.179 C3 C4 H10 108.953
C3 C4 H16 110.179 C3 C6 H12 108.953
C3 C6 H18 110.179 C4 C2 C5 110.665
C4 C2 H8 108.953 C4 C2 H14 110.179
C4 C3 C6 110.665 C4 C3 H9 108.953
C4 C3 H15 110.179 C5 C1 C6 110.665
C5 C1 H7 108.953 C5 C1 H13 110.179
C5 C2 H8 108.953 C5 C2 H14 110.179
C6 C1 H7 108.953 C6 C1 H13 110.179
C6 C3 H9 108.953 C6 C3 H15 110.179
H7 C1 H13 107.846 H8 C2 H14 107.846
H9 C3 H15 107.846 H10 C4 H16 107.846
H11 C5 H17 107.846 H12 C6 H18 107.846
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (twist boat)

Jump to S1C1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-233.531667
Energy at 298.15K 
Nuclear repulsion energy253.410247
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 MP4/3-21G
Rotational Constants (cm-1) from geometry optimized at MP4/3-21G
ABC
0.14028 0.14028 0.08040

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability