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

using model chemistry: MP2/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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-381.889994
Energy at 298.15K-381.895620
HF Energy-381.539778
Nuclear repulsion energy60.123956
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/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' 3188 3038 4.20      
2 A' 3082 2936 10.08      
3 A' 2454 2339 54.01      
4 A' 1492 1422 4.76      
5 A' 1332 1269 0.11      
6 A' 1133 1079 17.76      
7 A' 999 951 35.06      
8 A' 746 711 1.01      
9 A' 695 662 9.60      
10 A" 3174 3025 4.15      
11 A" 2463 2347 68.70      
12 A" 1499 1428 5.33      
13 A" 1047 998 18.04      
14 A" 702 669 1.23      
15 A" 238 227 1.51      

Unscaled Zero Point Vibrational Energy (zpe) 12121.2 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 11550.3 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/aug-cc-pVTZ
ABC
2.41894 0.39408 0.39024

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.070 1.184 0.000
P2 0.070 -0.671 0.000
H3 -0.928 1.616 0.000
H4 0.609 1.529 0.880
H5 0.609 1.529 -0.880
H6 -0.880 -0.855 -1.030
H7 -0.880 -0.855 1.030

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.85471.08701.08851.08852.47322.4732
P21.85472.49472.43062.43061.41291.4129
H31.08702.49471.77311.77312.67652.6765
H41.08852.43061.77311.75973.39832.8150
H51.08852.43061.77311.75972.81503.3983
H62.47321.41292.67653.39832.81502.0594
H72.47321.41292.67652.81503.39832.0594

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 97.460 C1 P2 H7 97.460
P2 C1 H3 113.414 P2 C1 H4 108.527
P2 C1 H5 108.527 H3 C1 H4 109.183
H3 C1 H5 109.183 H4 C1 H5 107.862
H6 P2 H7 93.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability