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All results from a given calculation for CaH2 (Calcium Hydride)

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-674.532393
Energy at 298.15K-674.533590
HF Energy-674.494643
Nuclear repulsion energy9.769380
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 QCISD/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 1174 1138 0.00      
2 Σu 1177 1141 147.73      
3 Πu 327 317 510.75      
3 Πu 327 317 510.75      

Unscaled Zero Point Vibrational Energy (zpe) 1502.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1455.8 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 QCISD/3-21G
B
1.73781

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ca1 0.000 0.000 0.000
H2 0.000 0.000 2.194
H3 0.000 0.000 -2.194

Atom - Atom Distances (Å)
  Ca1 H2 H3
Ca12.19382.1938
H22.19384.3875
H32.19384.3875

picture of Calcium Hydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Ca1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability