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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: QCISD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-380.630182
Energy at 298.15K-380.633274
HF Energy-380.312787
Nuclear repulsion energy47.704792
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)/aug-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 A' 3226 3155        
2 A' 3125 3056        
3 A' 2347 2295        
4 A' 1448 1416        
5 A' 1027 1004        
6 A' 954 933        
7 A' 747 731        
8 A" 884 865        
9 A" 823 805        

Unscaled Zero Point Vibrational Energy (zpe) 7290.7 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 7128.8 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)/aug-cc-pVDZ
ABC
4.51672 0.52825 0.47294

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.094 0.000
P2 0.057 -0.608 0.000
H3 -0.848 1.714 0.000
H4 1.016 1.631 0.000
H5 -1.373 -0.782 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.70251.09711.09852.3586
P21.70252.49272.43561.4406
H31.09712.49271.86542.5503
H41.09852.43561.86543.3947
H52.35861.44062.55033.3947

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.898 P2 C1 H3 124.416
P2 C1 H4 119.243 H3 C1 H4 116.341
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability