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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-381.904624
Energy at 298.15K-381.910281
HF Energy-381.513116
Nuclear repulsion energy60.119011
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=FULL/6-311G*
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 3195 3026 7.38      
2 A 3095 2931 14.37      
3 A 2428 2299 77.15      
4 A 1518 1437 7.21      
5 A 1397 1323 1.77      
6 A 1165 1103 22.78      
7 A 1036 981 69.16      
8 A 768 727 1.01      
9 A 714 677 9.97      
10 A 3186 3018 6.91      
11 A 2434 2305 96.78      
12 A 1522 1441 10.17      
13 A 1074 1017 26.22      
14 A 715 678 1.32      
15 A 240 227 3.03      

Unscaled Zero Point Vibrational Energy (zpe) 12243.2 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 11595.6 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=FULL/6-311G*
ABC
2.41649 0.39498 0.39041

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.069 1.182 0.000
P2 0.069 -0.671 0.000
H3 -0.926 1.624 0.000
H4 0.608 1.540 0.878
H5 0.608 1.540 -0.878
H6 -0.873 -0.861 -1.041
H7 -0.873 -0.861 1.041

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.85301.08931.09101.09102.47832.4783
P21.85302.50162.43982.43981.41651.4165
H31.08932.50161.76971.76972.69412.6941
H41.09102.43981.76971.75703.41172.8255
H51.09102.43981.76971.75702.82553.4117
H62.47831.41652.69413.41172.82552.0811
H72.47831.41652.69412.82553.41172.0811

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 97.688 C1 P2 H7 97.688
P2 C1 H3 113.938 P2 C1 H4 109.191
P2 C1 H5 109.191 H3 C1 H4 108.522
H3 C1 H5 108.522 H4 C1 H5 107.267
H6 P2 H7 94.550
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability