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

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-381.796313
Energy at 298.15K-381.801949
HF Energy-381.508837
Nuclear repulsion energy59.692405
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-pVDZ
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 3217 3058 6.27      
2 A 3101 2947 13.09      
3 A 2476 2353 64.44      
4 A 1476 1403 4.68      
5 A 1324 1258 0.05      
6 A 1140 1083 17.50      
7 A 1003 954 36.20      
8 A 751 714 0.93      
9 A 695 661 8.10      
10 A 3207 3048 5.36      
11 A 2488 2365 91.04      
12 A 1481 1408 5.52      
13 A 1046 994 19.35      
14 A 700 665 0.60      
15 A 248 236 1.80      

Unscaled Zero Point Vibrational Energy (zpe) 12176.6 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 11572.6 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/cc-pVDZ
ABC
2.37731 0.38905 0.38527

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.070 1.191 0.000
P2 0.070 -0.677 0.000
H3 -0.936 1.634 0.000
H4 0.617 1.544 0.888
H5 0.617 1.544 -0.888
H6 -0.887 -0.859 -1.037
H7 -0.887 -0.859 1.037

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.86831.09921.10091.10092.48892.4889
P21.86832.52032.45362.45361.42311.4231
H31.09922.52031.79091.79092.69992.6999
H41.10092.45361.79091.77683.42652.8382
H51.10092.45361.79091.77682.83823.4265
H62.48891.42312.69993.42652.83822.0740
H72.48891.42312.69992.83823.42652.0740

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 97.333 C1 P2 H7 97.333
P2 C1 H3 113.732 P2 C1 H4 108.680
P2 C1 H5 108.680 H3 C1 H4 108.983
H3 C1 H5 108.983 H4 C1 H5 107.609
H6 P2 H7 93.556
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability