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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pVQZ
 hartrees
Energy at 0K-2439.360570
Energy at 298.15K 
HF Energy-2438.895981
Nuclear repulsion energy82.673852
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-pVQZ
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 3133 2972 14.46 139.40 0.11 0.19
2 A1 1467 1391 1.79 7.50 0.66 0.79
3 A1 919 871 0.03 21.56 0.15 0.26
4 B1 966 917 52.77 0.01 0.75 0.86
5 B2 3241 3074 0.29 88.96 0.75 0.86
6 B2 948 899 4.32 0.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5336.9 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5061.5 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-pVQZ
ABC
9.80228 0.42024 0.40297

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.382
Se2 0.000 0.000 0.358
H3 0.000 0.924 -1.947
H4 0.000 -0.924 -1.947

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74021.08291.0829
Se21.74022.48362.4836
H31.08292.48361.8474
H41.08292.48361.8474

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.465 Se2 C1 H4 121.465
H3 C1 H4 117.070
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability