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All results from a given calculation for CH2CCH2 (allene)

using model chemistry: CCSD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-116.299892
Energy at 298.15K 
HF Energy-115.870531
Nuclear repulsion energy58.449813
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/cc-pVDZ
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 3168 3001 0.00      
2 A1 1494 1415 0.00      
3 A1 1097 1039 0.00      
4 B1 867 821 0.00      
5 B2 3167 3000 3.03      
6 B2 2052 1944 30.94      
7 B2 1436 1361 1.30      
8 E 3261 3089 2.27      
8 E 3261 3089 2.27      
9 E 1024 970 1.20      
9 E 1024 970 1.20      
10 E 858 813 47.33      
10 E 858 813 47.33      
11 E 352 334 3.83      
11 E 352 334 3.83      

Unscaled Zero Point Vibrational Energy (zpe) 12135.5 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 11495.9 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 CCSD/cc-pVDZ
ABC
4.73122 0.28937 0.28937

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

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 1.324
C3 0.000 0.000 -1.324
H4 0.000 0.940 1.888
H5 0.000 -0.940 1.888
H6 0.940 0.000 -1.888
H7 -0.940 0.000 -1.888

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.32441.32442.10952.10952.10952.1095
C21.32442.64881.09641.09643.34763.3476
C31.32442.64883.34763.34761.09641.0964
H42.10951.09643.34761.88034.00414.0041
H52.10951.09643.34761.88034.00414.0041
H62.10953.34761.09644.00414.00411.8803
H72.10953.34761.09644.00414.00411.8803

picture of allene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 120.963 C1 C2 H5 120.963
C1 C3 H6 120.963 C1 C3 H7 120.963
C2 C1 C3 180.000 H4 C2 H5 118.075
H6 C3 H7 118.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability