return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-14.736683
Energy at 298.15K-14.742374
Nuclear repulsion energy22.297844
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 HF/CEP-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 3317 2979 40.25      
2 A 3228 2899 42.87      
3 A 2522 2265 105.25      
4 A 1604 1441 5.35      
5 A 1461 1312 0.32      
6 A 1219 1095 26.77      
7 A 1082 971 59.97      
8 A 783 703 2.63      
9 A 731 656 5.21      
10 A 3310 2972 35.40      
11 A 2530 2272 159.04      
12 A 1608 1444 6.33      
13 A 1117 1003 23.44      
14 A 740 664 4.15      
15 A 238 214 4.55      

Unscaled Zero Point Vibrational Energy (zpe) 12745.3 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 11445.3 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 HF/CEP-31G*
ABC
2.40403 0.38667 0.38218

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.130 0.887 0.000
P2 0.130 -0.989 0.000
H3 -0.873 1.313 0.000
H4 0.667 1.239 0.881
H5 0.667 1.239 -0.881
H6 -0.813 -1.197 -1.044
H7 -0.813 -1.197 1.044

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.87651.08891.09021.09022.51482.5148
P21.87652.51082.45522.45521.42231.4223
H31.08892.51081.77551.77552.71912.7191
H41.09022.45521.77551.76223.43962.8549
H51.09022.45521.77551.76222.85493.4396
H62.51481.42232.71913.43962.85492.0884
H72.51481.42232.71912.85493.43962.0884

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 98.406 C1 P2 H7 98.406
P2 C1 H3 113.003 P2 C1 H4 108.800
P2 C1 H5 108.800 H3 C1 H4 109.130
H3 C1 H5 109.130 H4 C1 H5 107.850
H6 P2 H7 94.476
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.352      
2 P -0.128      
3 H 0.140      
4 H 0.135      
5 H 0.135      
6 H 0.035      
7 H 0.035      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.032 1.057 0.000 1.478
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.982 2.297 0.000
y 2.297 -22.542 0.000
z 0.000 0.000 -19.856
Traceless
 xyz
x -0.783 2.297 0.000
y 2.297 -1.623 0.000
z 0.000 0.000 2.406
Polar
3z2-r24.812
x2-y20.560
xy2.297
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.710 0.388 0.000
y 0.388 5.516 0.000
z 0.000 0.000 4.447


<r2> (average value of r2) Å2
<r2> 35.962
(<r2>)1/2 5.997