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

using model chemistry: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-678.106994
Energy at 298.15K-678.107824
HF Energy-677.858937
Nuclear repulsion energy10.414082
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/6-311G**
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 1343 1281 0.00      
2 Σu 1281 1222 710.58      
3 Πu 180 172 790.90      
3 Πu 180 172 790.90      

Unscaled Zero Point Vibrational Energy (zpe) 1491.6 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 1423.1 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/6-311G**
B
1.97475

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

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 2.058
H3 0.000 0.000 -2.058

Atom - Atom Distances (Å)
  Ca1 H2 H3
Ca12.05802.0580
H22.05804.1159
H32.05804.1159

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