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All results from a given calculation for CH2CHO (Vinyloxy radical)

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 CS 2A"
Energy calculated at CCSD/cc-pVDZ
 hartrees
Energy at 0K-152.759715
Energy at 298.15K-152.762352
HF Energy-152.312321
Nuclear repulsion energy63.101177
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 A' 3302 3128 2.71      
2 A' 3178 3010 1.96      
3 A' 3001 2843 93.82      
4 A' 1604 1519 37.28      
5 A' 1479 1401 13.23      
6 A' 1409 1335 5.49      
7 A' 1156 1095 27.20      
8 A' 974 922 2.91      
9 A' 500 474 12.72      
10 A" 979 927 0.35      
11 A" 710 672 34.94      
12 A" 441 418 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 9365.9 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 8872.4 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
2.20547 0.37573 0.32104

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
H2 0.319 1.503 0.000
C3 1.059 -0.550 0.000
O4 -1.197 0.132 0.000
H5 2.113 -0.251 0.000
H6 0.794 -1.613 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.11611.44521.23472.22102.1950
H21.11612.18232.04412.50893.1519
C31.44522.18232.35721.09551.0955
O41.23472.04412.35723.33232.6477
H52.22102.50891.09553.33231.8960
H62.19503.15191.09552.64771.8960

picture of Vinyloxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H5 121.277 C1 C3 H6 118.879
H2 C1 C3 116.279 H2 C1 O4 120.729
C3 C1 O4 122.993 H5 C3 H6 119.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability