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

using model chemistry: QCISD/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 QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-381.927261
Energy at 298.15K-381.932882
HF Energy-381.539711
Nuclear repulsion energy59.973833
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 QCISD/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' 3153 3035 7.40      
2 A' 3060 2945 13.29      
3 A' 2410 2319 59.97      
4 A' 1497 1441 4.27      
5 A' 1347 1297 0.01      
6 A' 1130 1087 17.55      
7 A' 1007 969 35.07      
8 A' 744 716 0.75      
9 A' 694 668 9.39      
10 A" 3139 3021 7.86      
11 A" 2415 2324 77.85      
12 A" 1504 1447 4.85      
13 A" 1048 1009 16.89      
14 A" 702 676 1.40      
15 A" 233 224 1.37      

Unscaled Zero Point Vibrational Energy (zpe) 12041.3 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 11588.5 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 QCISD/aug-cc-pVTZ
ABC
2.40834 0.39210 0.38817

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

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 -0.929 1.617 0.000
H4 0.609 1.536 0.881
H5 0.609 1.536 -0.881
H6 -0.881 -0.861 -1.034
H7 -0.881 -0.861 1.034

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.85931.08841.09011.09012.48322.4832
P21.85932.49862.43782.43781.41741.4174
H31.08842.49861.77461.77462.68572.6857
H41.09012.43781.77461.76223.41032.8259
H51.09012.43781.77461.76222.82593.4103
H62.48321.41742.68573.41032.82592.0682
H72.48321.41742.68572.82593.41032.0682

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 97.632 C1 P2 H7 97.632
P2 C1 H3 113.305 P2 C1 H4 108.672
P2 C1 H5 108.672 H3 C1 H4 109.098
H3 C1 H5 109.098 H4 C1 H5 107.855
H6 P2 H7 93.697
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability