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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: HSEh1PBE/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/Def2TZVPP
 hartrees
Energy at 0K-2440.485941
Energy at 298.15K 
HF Energy-2440.485941
Nuclear repulsion energy82.541121
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 HSEh1PBE/Def2TZVPP
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 3111 3111 16.25 150.43 0.12 0.22
2 A1 1455 1455 2.44 4.79 0.68 0.81
3 A1 913 913 4.11 36.32 0.20 0.34
4 B1 973 973 53.09 0.17 0.75 0.86
5 B2 3212 3212 0.69 101.84 0.75 0.86
6 B2 930 930 5.42 0.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5296.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5296.4 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 HSEh1PBE/Def2TZVPP
ABC
9.80361 0.41880 0.40164

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.383
Se2 0.000 0.000 0.359
H3 0.000 0.924 -1.954
H4 0.000 -0.924 -1.954

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74221.08601.0860
Se21.74222.49112.4911
H31.08602.49111.8473
H41.08602.49111.8473

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.738 Se2 C1 H4 121.738
H3 C1 H4 116.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.207      
2 Se -0.046      
3 H 0.126      
4 H 0.126      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.547 1.547
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.006 0.000 0.000
y 0.000 -26.042 0.000
z 0.000 0.000 -21.163
Traceless
 xyz
x -1.403 0.000 0.000
y 0.000 -2.957 0.000
z 0.000 0.000 4.360
Polar
3z2-r28.721
x2-y21.036
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.925 0.000 0.000
y 0.000 4.507 0.000
z 0.000 0.000 7.767


<r2> (average value of r2) Å2
<r2> 40.242
(<r2>)1/2 6.344