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

using model chemistry: CCSD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-381.860353
Energy at 298.15K-381.865984
Nuclear repulsion energy 
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 CCSD/6-31G(2df,p)
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' 3200 3026 6.08      
2 A' 3102 2933 9.67      
3 A' 2448 2315 49.11      
4 A' 1509 1426 4.02      
5 A' 1364 1290 0.05      
6 A' 1151 1088 17.26      
7 A' 1020 964 38.81      
8 A' 753 712 0.67      
9 A' 700 662 7.13      
10 A" 3186 3013 5.57      
11 A" 2453 2320 74.26      
12 A" 1513 1430 4.80      
13 A" 1057 999 18.93      
14 A" 708 669 0.78      
15 A" 236 223 2.27      

Unscaled Zero Point Vibrational Energy (zpe) 12199.9 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 11535.0 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 CCSD/6-31G(2df,p)
ABC
2.41324 0.39211 0.38808

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.070 1.187 0.000
P2 0.070 -0.673 0.000
H3 -0.930 1.620 0.000
H4 0.609 1.537 0.882
H5 0.609 1.537 -0.882
H6 -0.879 -0.860 -1.033
H7 -0.879 -0.860 1.033

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.85961.09001.09141.09142.48112.4811
P21.85962.50192.44012.44011.41491.4149
H31.09002.50191.77581.77582.68762.6876
H41.09142.44011.77581.76313.41002.8259
H51.09142.44011.77581.76312.82593.4100
H62.48111.41492.68763.41002.82592.0662
H72.48111.41492.68762.82593.41002.0662

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 97.601 C1 P2 H7 97.601
P2 C1 H3 113.456 P2 C1 H4 108.753
P2 C1 H5 108.753 H3 C1 H4 108.993
H3 C1 H5 108.993 H4 C1 H5 107.740
H6 P2 H7 93.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability