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All results from a given calculation for CH3CH (methylmethylene)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-78.246966
Energy at 298.15K-78.249635
HF Energy-77.972627
Nuclear repulsion energy31.846493
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 MP3=FULL/6-31+G**
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' 3328 3101 7.08      
2 A' 3201 2982 13.84      
3 A' 3092 2880 20.37      
4 A' 1526 1422 5.43      
5 A' 1456 1357 1.16      
6 A' 1163 1084 1.07      
7 A' 1118 1042 0.87      
8 A' 814 758 6.45      
9 A" 3157 2941 19.52      
10 A" 1517 1413 6.35      
11 A" 1037 967 0.68      
12 A" 217 202 31.02      

Unscaled Zero Point Vibrational Energy (zpe) 10813.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 10073.7 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 MP3=FULL/6-31+G**
ABC
4.60545 0.81571 0.79574

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.861 0.000
C2 0.049 -0.618 0.000
H3 -0.755 1.578 0.000
H4 1.069 -0.999 0.000
H5 -0.454 -1.017 0.883
H6 -0.454 -1.017 -0.883

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.47881.07832.12062.13512.1351
C21.47882.33921.08831.09201.0920
H31.07832.33923.15742.75792.7579
H42.12061.08833.15741.76061.7606
H52.13511.09202.75791.76061.7666
H62.13511.09202.75791.76061.7666

picture of methylmethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 110.469 C1 C2 H5 111.416
C1 C2 H6 111.416 C2 C1 H3 131.721
H4 C2 H5 107.705 H4 C2 H6 107.705
H5 C2 H6 107.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability