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

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-14.988527
Energy at 298.15K-14.994144
HF Energy-14.742364
Nuclear repulsion energy22.237132
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 MP2/CEP-121G*
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 3193 3042 11.93      
2 A 3079 2934 19.04      
3 A 2396 2283 72.23      
4 A 1518 1447 7.01      
5 A 1373 1308 0.17      
6 A 1140 1086 15.53      
7 A 1011 963 42.31      
8 A 749 714 0.97      
9 A 695 662 6.95      
10 A 3183 3033 11.73      
11 A 2419 2305 92.22      
12 A 1523 1451 8.46      
13 A 1054 1004 18.63      
14 A 702 669 1.74      
15 A 235 224 2.49      

Unscaled Zero Point Vibrational Energy (zpe) 12135.1 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 11562.3 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 MP2/CEP-121G*
ABC
2.36811 0.38524 0.38138

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.132 0.886 0.000
P2 0.132 -0.995 0.000
H3 -0.871 1.317 0.000
H4 0.673 1.235 0.884
H5 0.673 1.235 -0.884
H6 -0.832 -1.178 -1.046
H7 -0.832 -1.178 1.046

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.88011.09201.09361.09362.50622.5062
P21.88012.51992.45842.45841.43431.4343
H31.09202.51991.78071.78072.70542.7054
H41.09362.45841.78071.76883.43652.8479
H51.09362.45841.78071.76882.84793.4365
H62.50621.43432.70543.43652.84792.0914
H72.50621.43432.70542.84793.43652.0914

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 97.339 C1 P2 H7 97.339
P2 C1 H3 113.274 P2 C1 H4 108.619
P2 C1 H5 108.619 H3 C1 H4 109.127
H3 C1 H5 109.127 H4 C1 H5 107.940
H6 P2 H7 93.618
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability