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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: QCISD/TZVP

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/TZVP
 hartrees
Energy at 0K-380.621755
Energy at 298.15K-380.624878
HF Energy-380.322580
Nuclear repulsion energy48.252612
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/TZVP
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' 3268 3122 2.51      
2 A' 3172 3030 5.98      
3 A' 2389 2282 114.61      
4 A' 1493 1426 0.72      
5 A' 1055 1008 29.56      
6 A' 985 941 0.73      
7 A' 763 729 0.57      
8 A" 913 873 41.67      
9 A" 849 812 33.24      

Unscaled Zero Point Vibrational Energy (zpe) 7443.3 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 7110.6 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/TZVP
ABC
4.63717 0.54001 0.48368

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.082 0.000
P2 0.057 -0.602 0.000
H3 -0.832 1.700 0.000
H4 1.002 1.612 0.000
H5 -1.358 -0.778 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.68311.08291.08412.3363
P21.68312.46712.40731.4258
H31.08292.46711.83632.5326
H41.08412.40731.83633.3589
H52.33631.42582.53263.3589

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.091 P2 C1 H3 124.817
P2 C1 H4 119.316 H3 C1 H4 115.867
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability