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

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G*
 hartrees
Energy at 0K-381.807735
Energy at 298.15K-381.813345
HF Energy-381.512533
Nuclear repulsion energy59.725677
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(T)/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 3124 3007        
2 A 3035 2922        
3 A 2323 2236        
4 A 1498 1442        
5 A 1382 1330        
6 A 1129 1087        
7 A 1021 983        
8 A 753 725        
9 A 694 668        
10 A 3114 2998        
11 A 2329 2242        
12 A 1502 1446        
13 A 1055 1015        
14 A 704 678        
15 A 228 220        

Unscaled Zero Point Vibrational Energy (zpe) 11944.6 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 11497.9 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(T)/6-311G*
ABC
2.38041 0.38977 0.38557

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.071 1.189 0.000
P2 0.071 -0.677 0.000
H3 -0.932 1.628 0.000
H4 0.610 1.551 0.883
H5 0.610 1.551 -0.883
H6 -0.886 -0.857 -1.046
H7 -0.886 -0.857 1.046

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.86611.09431.09601.09602.48902.4890
P21.86612.51342.45592.45591.42851.4285
H31.09432.51341.77831.77832.69642.6964
H41.09602.45591.77831.76683.42832.8388
H51.09602.45591.77831.76682.83883.4283
H62.48901.42852.69643.42832.83882.0911
H72.48901.42852.69642.83883.42832.0911

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 97.245 C1 P2 H7 97.245
P2 C1 H3 113.639 P2 C1 H4 109.244
P2 C1 H5 109.244 H3 C1 H4 108.557
H3 C1 H5 108.557 H4 C1 H5 107.415
H6 P2 H7 94.092
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability