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All results from a given calculation for CH2CCH2 (allene)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-116.283079
Energy at 298.15K 
HF Energy-115.858930
Nuclear repulsion energy58.687097
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 CCSD(T)/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1094 1053        
2 B1 873 840        
3 B2 2033 1956        
4 E 3233 3110        
5 E 3232 3110        
6 E 3155 3036        
7 E 3154 3034        
8 E 1513 1455        
8 E 1465 1409        
9 E 1042 1003        
9 E 1042 1003        
10 E 859 826        
10 E 859 826        
11 E 349 336        
11 E 347 334        

Unscaled Zero Point Vibrational Energy (zpe) 12124.3 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 11664.8 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 CCSD(T)/6-31G*
ABC
4.83648 0.29123 0.29123

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.000 0.000 1.319
C3 0.000 0.000 -1.319
H4 0.000 0.930 1.888
H5 0.000 -0.930 1.888
H6 0.930 0.000 -1.888
H7 -0.930 0.000 -1.888

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.31931.31932.10452.10452.10452.1045
C21.31932.63861.08991.08993.33933.3393
C31.31932.63863.33933.33931.08991.0899
H42.10451.08993.33931.85973.99823.9982
H52.10451.08993.33931.85973.99823.9982
H62.10453.33931.08993.99823.99821.8597
H72.10453.33931.08993.99823.99821.8597

picture of allene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.445 C1 C2 H5 121.445
C1 C3 H6 121.445 C1 C3 H7 121.445
C2 C1 C3 180.000 H4 C2 H5 117.111
H6 C3 H7 117.111
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability