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

using model chemistry: QCISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-381.758972
Energy at 298.15K-381.764602
HF Energy-381.485534
Nuclear repulsion energy59.727389
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/6-31G*
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' 3171 3020 12.44      
2 A' 3080 2933 16.12      
3 A' 2415 2300 88.49      
4 A' 1526 1453 5.46      
5 A' 1403 1337 0.32      
6 A' 1130 1076 20.42      
7 A' 1035 985 50.87      
8 A' 762 726 1.16      
9 A' 705 671 7.75      
10 A" 3161 3011 11.32      
11 A" 2424 2308 120.23      
12 A" 1530 1457 7.24      
13 A" 1066 1015 20.52      
14 A" 710 676 2.02      
15 A" 237 226 2.44      

Unscaled Zero Point Vibrational Energy (zpe) 12177.9 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 11597.0 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/6-31G*
ABC
2.38854 0.38939 0.38497

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.070 1.190 0.000
P2 0.070 -0.676 0.000
H3 -0.933 1.629 0.000
H4 0.610 1.547 0.884
H5 0.610 1.547 -0.884
H6 -0.879 -0.865 -1.047
H7 -0.879 -0.865 1.047

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.86551.09471.09571.09572.49362.4936
P21.86552.51362.45192.45191.42541.4254
H31.09472.51361.78001.78002.70572.7057
H41.09572.45191.78001.76843.42942.8385
H51.09572.45191.78001.76842.83853.4294
H62.49361.42542.70573.42942.83852.0941
H72.49361.42542.70572.83853.42942.0941

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 97.630 C1 P2 H7 97.630
P2 C1 H3 113.671 P2 C1 H4 108.997
P2 C1 H5 108.997 H3 C1 H4 108.704
H3 C1 H5 108.704 H4 C1 H5 107.597
H6 P2 H7 94.539
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability