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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP2/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-21.540055
Energy at 298.15K-21.547642
HF Energy-21.316556
Nuclear repulsion energy42.835997
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/CEP-31G
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' 3156 3049 51.50      
2 A' 3146 3040 55.36      
3 A' 3033 2931 35.98      
4 A' 2255 2179 177.54      
5 A' 1493 1442 3.97      
6 A' 1480 1431 18.44      
7 A' 1398 1351 0.79      
8 A' 1041 1006 45.65      
9 A' 1000 966 48.93      
10 A' 717 693 8.02      
11 A' 625 604 2.01      
12 A' 244 235 0.29      
13 A' 170 164 0.14      
14 A" 3155 3049 5.18      
15 A" 3146 3040 15.63      
16 A" 3035 2933 46.52      
17 A" 1482 1432 10.65      
18 A" 1471 1421 0.44      
19 A" 1377 1330 1.62      
20 A" 1039 1004 31.77      
21 A" 871 842 0.57      
22 A" 734 710 0.07      
23 A" 676 653 9.32      
24 A" 132 128 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 18437.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 17815.8 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/CEP-31G
ABC
0.49314 0.21621 0.16594

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.040 -0.697 0.000
H2 1.402 -0.953 0.000
C3 -0.040 0.555 1.476
C4 -0.040 0.555 -1.476
H5 -1.057 0.986 1.586
H6 -1.057 0.986 -1.586
H7 0.208 0.011 2.412
H8 0.208 0.011 -2.412
H9 0.691 1.379 1.334
H10 0.691 1.379 -1.334

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.46481.93581.93582.52592.52592.52572.52572.57372.5737
H21.46482.55622.55623.51013.51012.85862.85862.77922.7792
C31.93582.55622.95261.10953.25521.11003.93361.11093.0182
C41.93582.55622.95263.25521.10953.93361.11003.01821.1109
H52.52593.51011.10953.25523.17181.79754.30461.80923.4254
H62.52593.51013.25521.10953.17184.30461.79753.42541.8092
H72.52572.85861.11003.93361.79754.30464.82321.80724.0163
H82.52572.85863.93361.11004.30461.79754.82324.01631.8072
H92.57372.77921.11093.01821.80923.42541.80724.01632.6673
H102.57372.77923.01821.11093.42541.80924.01631.80722.6673

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 109.052 P1 C3 H7 109.013
P1 C3 H9 112.452 P1 C4 H6 109.052
P1 C4 H8 109.013 P1 C4 H10 112.452
H2 P1 C3 96.493 H2 P1 C4 96.493
C3 P1 C4 99.396 H5 C3 H7 108.173
H5 C3 H9 109.133 H6 C4 H8 108.173
H6 C4 H10 109.133 H7 C3 H9 108.926
H8 C4 H10 108.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability