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All results from a given calculation for CH3CH (methylmethylene)

using model chemistry: MP2/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at MP2/Def2TZVPP
 hartrees
Energy at 0K-78.283375
Energy at 298.15K-78.286001
HF Energy-77.994590
Nuclear repulsion energy31.923163
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 MP2/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3285 3126 4.56      
2 A' 3151 2998 7.67      
3 A' 3042 2895 14.47      
4 A' 1485 1413 5.80      
5 A' 1405 1337 1.81      
6 A' 1133 1078 0.36      
7 A' 1100 1047 1.20      
8 A' 793 754 7.15      
9 A" 3108 2957 11.76      
10 A" 1480 1409 6.62      
11 A" 1005 957 0.94      
12 A" 202 192 26.83      

Unscaled Zero Point Vibrational Energy (zpe) 10594.5 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 10080.6 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 MP2/Def2TZVPP
ABC
4.61793 0.82130 0.80140

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.857 0.000
C2 0.049 -0.616 0.000
H3 -0.753 1.576 0.000
H4 1.069 -0.998 0.000
H5 -0.454 -1.014 0.883
H6 -0.454 -1.014 -0.883

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.47281.07762.11672.12982.1298
C21.47282.33391.08851.09211.0921
H31.07762.33393.15362.75292.7529
H42.11671.08853.15361.76041.7604
H52.12981.09212.75291.76041.7667
H62.12981.09212.75291.76041.7667

picture of methylmethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 110.570 C1 C2 H5 111.407
C1 C2 H6 111.407 C2 C1 H3 131.834
H4 C2 H5 107.663 H4 C2 H6 107.663
H5 C2 H6 107.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability