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All results from a given calculation for CH2CCH2 (allene)

using model chemistry: CCSD(T)=FULL/daug-cc-pVTZ

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)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-116.500544
Energy at 298.15K 
HF Energy-115.906790
Nuclear repulsion energy59.189460
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)=FULL/daug-cc-pVTZ
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 1088 1088        
2 B1 900 900        
3 B2 2021 2021        
4 E 3214 3214        
5 E 3214 3214        
6 E 3148 3148        
7 E 3143 3143        
8 E 1493 1493        
8 E 1450 1450        
9 E 1023 1023        
9 E 1023 1023        
10 E 889 889        
10 E 889 889        
11 E 360 360        
11 E 359 359        

Unscaled Zero Point Vibrational Energy (zpe) 12107.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12107.1 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)=FULL/daug-cc-pVTZ
ABC
4.86986 0.29649 0.29649

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/daug-cc-pVTZ

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 1.309
C3 0.000 0.000 -1.309
H4 0.000 0.927 1.865
H5 0.000 -0.927 1.865
H6 0.927 0.000 -1.865
H7 -0.927 0.000 -1.865

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.30871.30872.08262.08262.08262.0826
C21.30872.61741.08091.08093.30633.3063
C31.30872.61743.30633.30631.08091.0809
H42.08261.08093.30631.85333.95373.9537
H52.08261.08093.30631.85333.95373.9537
H62.08263.30631.08093.95373.95371.8533
H72.08263.30631.08093.95373.95371.8533

picture of allene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 120.983 C1 C2 H5 120.983
C1 C3 H6 120.983 C1 C3 H7 120.983
C2 C1 C3 180.000 H4 C2 H5 118.035
H6 C3 H7 118.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability