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

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-152.720142
Energy at 298.15K-152.722699
HF Energy-152.310509
Nuclear repulsion energy63.535566
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/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' 3351 3192 1.19      
2 A' 3211 3059 1.79      
3 A' 2944 2804 140.38      
4 A' 1956 1863 392.13      
5 A' 1473 1403 16.30      
6 A' 1431 1363 7.61      
7 A' 1135 1081 57.36      
8 A' 943 898 9.73      
9 A' 500 476 14.57      
10 A" 1075 1024 5.61      
11 A" 667 636 35.00      
12 A" 366 349 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 9525.8 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 9073.3 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/cc-pVDZ
ABC
2.26664 0.37540 0.32206

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.429 0.000
H2 0.410 1.474 0.000
C3 1.032 -0.617 0.000
O4 -1.176 0.209 0.000
H5 2.095 -0.363 0.000
H6 0.713 -1.662 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.12261.46911.19642.23952.2092
H21.12262.18142.02852.49283.1507
C31.46912.18142.35741.09271.0926
O41.19642.02852.35743.32052.6592
H52.23952.49281.09273.32051.8961
H62.20923.15071.09262.65921.8961

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 121.193 C1 C3 H6 118.430
H2 C1 C3 113.969 H2 C1 O4 121.995
C3 C1 O4 124.036 H5 C3 H6 120.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability