return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for AsH3 (Arsine)

using model chemistry: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-2236.057942
Energy at 298.15K 
HF Energy-2235.898882
Nuclear repulsion energy35.225480
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 CID/cc-pVDZ
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 2280 2107 71.05      
2 A1 970 897 35.31      
3 E 2289 2115 125.19      
3 E 2289 2115 125.19      
4 E 1059 978 15.14      
4 E 1059 978 15.14      

Unscaled Zero Point Vibrational Energy (zpe) 4972.6 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 4594.7 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 CID/cc-pVDZ
ABC
3.79113 3.79113 3.45092

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.069
H2 0.000 1.271 -0.761
H3 1.101 -0.636 -0.761
H4 -1.101 -0.636 -0.761

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.51831.51831.5183
H21.51832.20162.2016
H31.51832.20162.2016
H41.51832.20162.2016

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 92.940 H2 As1 H4 92.940
H3 As1 H4 92.940
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability