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All results from a given calculation for C2H6 (Ethane)

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
1 2 no D3H 1A1'

Conformer 1 (D3D)

Jump to S1C2
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-79.844068
Energy at 298.15K-79.849968
HF Energy-79.844068
Nuclear repulsion energy42.133623
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/6-31G(2df,p)
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 3034 2928 0.00 220.74 0.01 0.02
2 A1g 1428 1378 0.00 5.27 0.72 0.83
3 A1g 1004 968 0.00 9.75 0.26 0.42
4 A1u 310 299 0.00 0.00 0.00 0.00
5 A2u 3034 2927 61.58 0.00 0.00 0.00
6 A2u 1411 1362 0.02 0.00 0.00 0.00
7 Eg 3088 2980 0.00 134.12 0.75 0.86
7 Eg 3088 2980 0.00 134.12 0.75 0.86
8 Eg 1515 1462 0.00 31.19 0.75 0.86
8 Eg 1515 1462 0.00 31.19 0.75 0.86
9 Eg 1225 1183 0.00 2.03 0.75 0.86
9 Eg 1225 1183 0.00 2.03 0.75 0.86
10 Eu 3114 3005 71.87 0.00 0.00 0.00
10 Eu 3114 3005 71.89 0.00 0.00 0.00
11 Eu 1520 1467 5.01 0.00 0.00 0.00
11 Eu 1520 1467 5.00 0.00 0.00 0.00
12 Eu 815 787 3.66 0.00 0.00 0.00
12 Eu 815 787 3.66 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 16387.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15814.3 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/6-31G(2df,p)
ABC
2.67667 0.66415 0.66415

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
C2 0.000 0.000 -0.765
H3 0.000 1.021 1.163
H4 -0.884 -0.510 1.163
H5 0.884 -0.510 1.163
H6 0.000 -1.021 -1.163
H7 -0.884 0.510 -1.163
H8 0.884 0.510 -1.163

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C11.53091.09511.09511.09512.18142.18142.1814
C21.53092.18142.18142.18141.09511.09511.0951
H31.09512.18141.76761.76763.09382.53912.5391
H41.09512.18141.76761.76762.53912.53913.0938
H51.09512.18141.76761.76762.53913.09382.5391
H62.18141.09513.09382.53912.53911.76761.7676
H72.18141.09512.53912.53913.09381.76761.7676
H82.18141.09512.53913.09382.53911.76761.7676

picture of Ethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H6 111.261 C1 C2 H7 111.261
C1 C2 H8 111.261 C2 C1 H3 111.261
C2 C1 H4 111.261 C2 C1 H5 111.261
H3 C1 H4 107.624 H3 C1 H5 107.624
H4 C1 H5 107.624 H6 C2 H7 107.624
H6 C2 H8 107.624 H7 C2 H8 107.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.404      
2 C -0.404      
3 H 0.135      
4 H 0.135      
5 H 0.135      
6 H 0.135      
7 H 0.135      
8 H 0.135      


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 3.466 0.000 0.000
y 0.000 3.466 0.000
z 0.000 0.000 3.804


<r2> (average value of r2) Å2
<r2> 30.612
(<r2>)1/2 5.533

Conformer 2 (D3H)

Jump to S1C1
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-79.839681
Energy at 298.15K 
HF Energy-79.839681
Nuclear repulsion energy41.963935
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1' 3048 2941 0.00      
2 A1' 1446 1395 0.00      
3 A1' 999 964 0.00      
4 A1" 302i 292i 0.00      
5 A2" 3040 2933 62.44      
6 A2" 1408 1358 0.13      
7 E' 3120 3011 60.49      
7 E' 3120 3011 60.49      
8 E' 1523 1470 6.12      
8 E' 1523 1470 6.11      
9 E' 891 860 2.76      
9 E' 891 860 2.76      
10 E" 3098 2989 0.00      
10 E" 3098 2989 0.00      
11 E" 1516 1463 0.00      
11 E" 1516 1463 0.00      
12 E" 1176 1135 0.00      
12 E" 1176 1135 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 16141.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15576.9 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/6-31G(2df,p)
ABC
2.69807 0.65261 0.65261

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.773
C2 0.000 0.000 -0.773
H3 0.000 1.017 1.177
H4 -0.880 -0.508 1.177
H5 0.880 -0.508 1.177
H6 0.000 1.017 -1.177
H7 0.880 -0.508 -1.177
H8 -0.880 -0.508 -1.177

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C11.54631.09391.09391.09392.19942.19942.1994
C21.54632.19942.19942.19941.09391.09391.0939
H31.09392.19941.76071.76072.35432.93992.9399
H41.09392.19941.76071.76072.93992.93992.3543
H51.09392.19941.76071.76072.93992.35432.9399
H62.19941.09392.35432.93992.93991.76071.7607
H72.19941.09392.93992.93992.35431.76071.7607
H82.19941.09392.93992.35432.93991.76071.7607

picture of Ethane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H6 111.674 C1 C2 H7 111.674
C1 C2 H8 111.674 C2 C1 H3 111.674
C2 C1 H4 111.674 C2 C1 H5 111.674
H3 C1 H4 107.181 H3 C1 H5 107.181
H4 C1 H5 107.181 H6 C2 H7 107.181
H6 C2 H8 107.181 H7 C2 H8 107.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability