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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: QCISD/STO-3G

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/STO-3G
 hartrees
Energy at 0K-376.138492
Energy at 298.15K-376.141580
HF Energy-375.982499
Nuclear repulsion energy48.081189
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/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 A' 3471 3471 2.48      
2 A' 3335 3335 0.29      
3 A' 2706 2706 58.71      
4 A' 1645 1645 2.53      
5 A' 1209 1209 28.73      
6 A' 1055 1055 0.56      
7 A' 870 870 1.52      
8 A" 941 941 0.05      
9 A" 875 875 22.69      

Unscaled Zero Point Vibrational Energy (zpe) 8053.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8053.1 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/STO-3G
ABC
4.59616 0.53731 0.48107

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.077 0.000
P2 0.057 -0.606 0.000
H3 -0.842 1.722 0.000
H4 1.006 1.645 0.000
H5 -1.359 -0.738 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.68311.10611.10612.3018
P21.68312.49552.44321.4224
H31.10612.49551.84922.5134
H41.10612.44321.84923.3574
H52.30181.42242.51343.3574

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 95.301 P2 C1 H3 125.669
P2 C1 H4 120.909 H3 C1 H4 113.422
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability