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All results from a given calculation for AsH (Arsenic monohydride)

using model chemistry: BLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
2 1 yes C*V 1Σ

State 1 (3Σ)

Jump to S2C1
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-2210.988199
Energy at 298.15K 
HF Energy-2210.988199
Nuclear repulsion energy11.821524
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 BLYP/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2233 2066 93.93      

Unscaled Zero Point Vibrational Energy (zpe) 1116.7 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 1033.2 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 BLYP/STO-3G
B
7.76839

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G An error occurred on the server when processing the URL. Please contact the system administrator.

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