return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CCH2 (allene)

using model chemistry: MP2=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-116.361226
Energy at 298.15K-116.363925
HF Energy-115.890884
Nuclear repulsion energy59.033731
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=FULL/6-311G**
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 3183 3020 0.00 271.03 0.06 0.12
2 A1 1488 1411 0.00 23.98 0.66 0.80
3 A1 1095 1039 0.00 28.96 0.29 0.44
4 B1 898 852 0.00 8.48 0.75 0.86
5 B2 3184 3020 0.77 57.68 0.75 0.86
6 B2 2048 1943 35.36 0.00 0.75 0.86
7 B2 1437 1363 2.75 0.00 0.75 0.86
8 E 3275 3107 0.85 93.67 0.75 0.86
8 E 3275 3107 0.85 93.67 0.75 0.86
9 E 1016 963 0.72 0.09 0.75 0.86
9 E 1016 963 0.72 0.09 0.75 0.86
10 E 851 807 56.34 0.15 0.75 0.86
10 E 851 807 56.34 0.15 0.75 0.86
11 E 362 344 5.65 1.66 0.75 0.86
11 E 362 344 5.65 1.66 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12170.2 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 11544.7 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 MP2=FULL/6-311G**
ABC
4.82211 0.29517 0.29517

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

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 1.312
C3 0.000 0.000 -1.312
H4 0.000 0.931 1.869
H5 0.000 -0.931 1.869
H6 0.931 0.000 -1.869
H7 -0.931 0.000 -1.869

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.31161.31162.08782.08782.08782.0878
C21.31162.62321.08511.08513.31373.3137
C31.31162.62323.31373.31371.08511.0851
H42.08781.08513.31371.86253.96243.9624
H52.08781.08513.31371.86253.96243.9624
H62.08783.31371.08513.96243.96241.8625
H72.08783.31371.08513.96243.96241.8625

picture of allene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 120.883 C1 C2 H5 120.883
C1 C3 H6 120.883 C1 C3 H7 120.883
C2 C1 C3 180.000 H4 C2 H5 118.235
H6 C3 H7 118.235
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability