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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-378.674033
Energy at 298.15K-378.677183
HF Energy-378.444815
Nuclear repulsion energy48.244712
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/3-21G*
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' 3198 3074 3.59      
2 A' 3115 2994 6.60      
3 A' 2396 2303 94.85      
4 A' 1537 1477 0.42      
5 A' 1088 1045 33.41      
6 A' 1008 968 0.18      
7 A' 802 770 0.67      
8 A" 940 904 57.95      
9 A" 867 833 22.06      

Unscaled Zero Point Vibrational Energy (zpe) 7474.9 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 7184.2 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 QCISD/3-21G*
ABC
4.62288 0.54072 0.48410

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.079 0.000
P2 0.057 -0.601 0.000
H3 -0.837 1.703 0.000
H4 1.003 1.622 0.000
H5 -1.358 -0.779 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.68001.09031.09152.3354
P21.68002.47152.41661.4261
H31.09032.47151.84242.5362
H41.09152.41661.84243.3681
H52.33541.42612.53623.3681

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.171 P2 C1 H3 124.922
P2 C1 H4 119.863 H3 C1 H4 115.215
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability