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All results from a given calculation for CH3PH2 (Methyl phosphine)

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-381.804927
Energy at 298.15K-381.810569
HF Energy-381.496333
Nuclear repulsion energy 
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/6-31+G**
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 3206 3031 12.38      
2 A 3109 2939 20.34      
3 A 2457 2323 96.27      
4 A 1506 1424 4.76      
5 A 1397 1321 0.33      
6 A 1147 1085 21.94      
7 A 1030 974 54.53      
8 A 761 719 1.59      
9 A 704 665 10.14      
10 A 3197 3022 12.98      
11 A 2467 2332 113.39      
12 A 1515 1432 6.45      
13 A 1067 1008 19.36      
14 A 708 670 3.16      
15 A 239 226 1.80      

Unscaled Zero Point Vibrational Energy (zpe) 12254.8 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 11585.7 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/6-31+G**
ABC
2.42178 0.39087 0.38635

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.069 1.190 0.000
P2 0.069 -0.676 0.000
H3 -0.928 1.626 0.000
H4 0.606 1.546 0.880
H5 0.606 1.546 -0.880
H6 -0.870 -0.863 -1.038
H7 -0.870 -0.863 1.038

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.86551.08891.09041.09042.48452.4845
P21.86552.50872.44902.44901.41231.4123
H31.08892.50871.77051.77052.69722.6972
H41.09042.44901.77051.75983.41442.8293
H51.09042.44901.77051.75982.82933.4144
H62.48451.41232.69723.41442.82932.0760
H72.48451.41232.69722.82933.41442.0760

picture of Methyl phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H6 97.611 C1 P2 H7 97.611
P2 C1 H3 113.618 P2 C1 H4 109.063
P2 C1 H5 109.063 H3 C1 H4 108.664
H3 C1 H5 108.664 H4 C1 H5 107.598
H6 P2 H7 94.610
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability