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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-381.827142
Energy at 298.15K-381.832753
HF Energy-381.508529
Nuclear repulsion energy59.412925
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/cc-pVDZ
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 3172 3043 10.43      
2 A 3069 2944 17.51      
3 A 2416 2318 71.86      
4 A 1474 1415 3.84      
5 A 1329 1276 0.37      
6 A 1132 1086 17.58      
7 A 1003 963 35.93      
8 A 743 713 0.48      
9 A 685 657 8.50      
10 A 3160 3031 9.84      
11 A 2424 2325 100.59      
12 A 1479 1419 4.64      
13 A 1040 998 17.18      
14 A 697 668 0.80      
15 A 238 228 1.40      

Unscaled Zero Point Vibrational Energy (zpe) 12030.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11541.7 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/cc-pVDZ
ABC
2.35696 0.38502 0.38133

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.071 1.198 0.000
P2 0.071 -0.681 0.000
H3 -0.940 1.638 0.000
H4 0.617 1.553 0.892
H5 0.617 1.553 -0.892
H6 -0.893 -0.859 -1.041
H7 -0.893 -0.859 1.041

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.87831.10261.10441.10442.49852.4985
P21.87832.52932.46652.46651.43001.4300
H31.10262.52931.79621.79622.70552.7055
H41.10442.46651.79621.78363.44012.8496
H51.10442.46651.79621.78362.84963.4401
H62.49851.43002.70553.44012.84962.0824
H72.49851.43002.70552.84963.44012.0824

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 97.158 C1 P2 H7 97.158
P2 C1 H3 113.528 P2 C1 H4 108.784
P2 C1 H5 108.784 H3 C1 H4 108.947
H3 C1 H5 108.947 H4 C1 H5 107.694
H6 P2 H7 93.458
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability