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All results from a given calculation for CH2CCH2 (allene)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-116.289359
Energy at 298.15K-116.292055
HF Energy-115.873369
Nuclear repulsion energy59.018069
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/6-31+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 A1 3231 3035 0.00 291.78 0.07 0.13
2 A1 1524 1431 0.00 25.00 0.75 0.86
3 A1 1106 1039 0.00 36.99 0.18 0.31
4 B1 904 849 0.00 1.17 0.75 0.86
5 B2 3231 3035 1.03 46.22 0.75 0.86
6 B2 2056 1931 43.31 6.38 0.75 0.86
7 B2 1474 1384 1.44 0.03 0.75 0.86
8 E 3326 3124 0.61 90.50 0.75 0.86
8 E 3326 3124 0.61 90.50 0.75 0.86
9 E 1040 977 1.11 0.04 0.75 0.86
9 E 1040 977 1.11 0.04 0.75 0.86
10 E 866 814 67.12 1.68 0.75 0.86
10 E 866 814 67.12 1.68 0.75 0.86
11 E 355 334 8.38 0.62 0.75 0.86
11 E 355 334 8.38 0.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12349.9 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 11599.1 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 MP2=FULL/6-31+G**
ABC
4.87147 0.29438 0.29438

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

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 1.314
C3 0.000 0.000 -1.314
H4 0.000 0.927 1.870
H5 0.000 -0.927 1.870
H6 0.927 0.000 -1.870
H7 -0.927 0.000 -1.870

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.31391.31392.08732.08732.08732.0873
C21.31392.62781.08081.08083.31633.3163
C31.31392.62783.31633.31631.08081.0808
H42.08731.08083.31631.85303.96363.9636
H52.08731.08083.31631.85303.96363.9636
H62.08733.31631.08083.96363.96361.8530
H72.08733.31631.08083.96363.96361.8530

picture of allene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 120.990 C1 C2 H5 120.990
C1 C3 H6 120.990 C1 C3 H7 120.990
C2 C1 C3 180.000 H4 C2 H5 118.019
H6 C3 H7 118.019
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability