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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-381.943510
Energy at 298.15K-381.949159
HF Energy-381.539073
Nuclear repulsion energy60.367890
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/cc-pVTZ
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' 3199 3038 4.74      
2 A' 3108 2951 9.68      
3 A' 2469 2344 53.61      
4 A' 1499 1423 4.80      
5 A' 1338 1270 0.18      
6 A' 1139 1081 17.00      
7 A' 1005 954 34.49      
8 A' 754 716 1.42      
9 A' 701 666 8.80      
10 A" 3184 3023 4.23      
11 A" 2479 2354 74.45      
12 A" 1505 1429 5.48      
13 A" 1053 1000 19.14      
14 A" 706 671 0.72      
15 A" 247 235 1.59      

Unscaled Zero Point Vibrational Energy (zpe) 12193.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 11576.5 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/cc-pVTZ
ABC
2.43833 0.39722 0.39349

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.070 1.178 0.000
P2 0.070 -0.669 0.000
H3 -0.922 1.611 0.000
H4 0.608 1.522 0.876
H5 0.608 1.522 -0.876
H6 -0.880 -0.842 -1.024
H7 -0.880 -0.842 1.024

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.84751.08241.08401.08402.45632.4563
P21.84752.48712.42092.42091.40741.4074
H31.08242.48711.76521.76522.65912.6591
H41.08402.42091.76521.75163.37872.7981
H51.08402.42091.76521.75162.79813.3787
H62.45631.40742.65913.37872.79812.0473
H72.45631.40742.65912.79813.37872.0473

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 97.065 C1 P2 H7 97.065
P2 C1 H3 113.591 P2 C1 H4 108.519
P2 C1 H5 108.519 H3 C1 H4 109.134
H3 C1 H5 109.134 H4 C1 H5 107.787
H6 P2 H7 93.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability