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

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-381.994952
Energy at 298.15K-382.000608
HF Energy-381.539741
Nuclear repulsion energy60.230965
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=FULL/aug-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' 3158 3003 6.75      
2 A' 3089 2938 12.54      
3 A' 2425 2306 59.85      
4 A' 1509 1435 4.52      
5 A' 1353 1287 0.14      
6 A' 1153 1097 17.59      
7 A' 1014 964 36.20      
8 A' 756 719 0.70      
9 A' 704 670 9.74      
10 A" 3143 2989 7.26      
11 A" 2429 2310 77.92      
12 A" 1514 1440 5.00      
13 A" 1058 1006 17.76      
14 A" 710 675 1.16      
15 A" 245 233 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 12129.4 cm-1
Scaled (by 0.951) 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=FULL/aug-cc-pVTZ
ABC
2.42326 0.39564 0.39201

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.071 1.180 0.000
P2 0.071 -0.670 0.000
H3 -0.927 1.608 0.000
H4 0.607 1.528 0.879
H5 0.607 1.528 -0.879
H6 -0.884 -0.845 -1.025
H7 -0.884 -0.845 1.025

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.85081.08531.08681.08682.46262.4626
P21.85082.48712.42772.42771.41161.4116
H31.08532.48711.76991.76992.65882.6588
H41.08682.42771.76991.75733.38822.8067
H51.08682.42771.76991.75732.80673.3882
H62.46261.41162.65883.38822.80672.0501
H72.46261.41162.65882.80673.38822.0501

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 97.103 C1 P2 H7 97.103
P2 C1 H3 113.196 P2 C1 H4 108.660
P2 C1 H5 108.660 H3 C1 H4 109.147
H3 C1 H5 109.147 H4 C1 H5 107.896
H6 P2 H7 93.135
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability