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All results from a given calculation for BeOH (beryllium monohydroxide)

using model chemistry: QCISD(T)=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-90.464091
Energy at 298.15K-90.463762
HF Energy-90.138826
Nuclear repulsion energy17.586163
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(T)=FULL/daug-cc-pVTZ
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' 4068 4068 0.00      
2 A' 1303 1303 0.00      
3 A' 234 234 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2802.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2802.8 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(T)=FULL/daug-cc-pVTZ
ABC
81.91018 1.31259 1.29189

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.038 -0.366 0.000
Be2 0.038 1.025 0.000
H3 -0.457 -1.173 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.39100.9464
Be21.39102.2529
H30.94642.2529

picture of beryllium monohydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Be2 O1 H3 148.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability