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All results from a given calculation for P(CH3)3 (trimethylphosphine)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-457.592440
Energy at 298.15K-457.601976
HF Energy-457.193478
Nuclear repulsion energy171.928895
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 MP4/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3110 3016        
2 A1 3024 2933        
3 A1 1560 1512        
4 A1 1411 1368        
5 A1 1010 980        
6 A1 597 579        
7 A1 276 268        
8 A2 3123 3028        
9 A2 1535 1489        
10 A2 858 832        
11 A2 168 163        
12 E 3124 3029        
12 E 3123 3029        
13 E 3109 3015        
13 E 3109 3015        
14 E 3026 2935        
14 E 3026 2935        
15 E 1550 1503        
15 E 1550 1503        
16 E 1543 1496        
16 E 1543 1496        
17 E 1383 1341        
17 E 1383 1341        
18 E 1005 975        
18 E 1005 975        
19 E 892 865        
19 E 892 865        
20 E 650 630        
20 E 650 630        
21 E 236 229        
21 E 235 228        
22 E 184 178        
22 E 183 178        

Unscaled Zero Point Vibrational Energy (zpe) 25036.0 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 24280.0 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 MP4/3-21G
ABC
0.17959 0.17959 0.11674

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.645
C2 0.000 1.682 -0.301
C3 1.457 -0.841 -0.301
C4 -1.457 -0.841 -0.301
H5 0.000 1.520 -1.389
H6 -0.894 2.253 -0.015
H7 0.894 2.253 -0.015
H8 1.316 -0.760 -1.389
H9 2.398 -0.352 -0.015
H10 1.504 -1.900 -0.015
H11 -1.316 -0.760 -1.389
H12 -1.504 -1.900 -0.015
H13 -2.398 -0.352 -0.015

Atom - Atom Distances (Å)
  P1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
P11.93011.93011.93012.53912.51172.51172.53912.51172.51172.53912.51172.5117
C21.93012.91402.91401.10001.09801.09802.98033.15773.89602.98033.89603.1577
C31.93012.91402.91402.98033.89603.15771.10001.09801.09802.98033.15773.8960
C41.93012.91402.91402.98033.15773.89602.98033.89603.15771.10001.09801.0980
H52.53911.10002.98032.98031.79521.79522.63303.33813.98112.63303.98113.3381
H62.51171.09803.89603.15771.79521.78723.98114.19754.79533.33814.19753.0081
H72.51171.09803.15773.89601.79521.78723.33813.00814.19753.98114.79534.1975
H82.53912.98031.10002.98032.63303.98113.33811.79521.79522.63303.33813.9811
H92.51173.15771.09803.89603.33814.19753.00811.79521.78723.98114.19754.7953
H102.51173.89601.09803.15773.98114.79534.19751.79521.78723.33813.00814.1975
H112.53912.98032.98031.10002.63303.33813.98112.63303.98113.33811.79521.7952
H122.51173.89603.15771.09803.98114.19754.79533.33814.19753.00811.79521.7872
H132.51173.15773.89601.09803.33813.00814.19753.98114.79534.19751.79521.7872

picture of trimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C2 H5 110.863 P1 C2 H6 108.972
P1 C2 H7 108.972 P1 C3 H8 110.863
P1 C3 H9 108.972 P1 C3 H10 108.972
P1 C4 H11 110.863 P1 C4 H12 108.972
P1 C4 H13 108.972 C2 P1 C3 98.034
C2 P1 C4 98.034 C3 P1 C4 98.034
H5 C2 H6 109.525 H5 C2 H7 109.525
H6 C2 H7 108.954 H8 C3 H9 109.525
H8 C3 H10 109.525 H9 C3 H10 108.954
H11 C4 H12 109.525 H11 C4 H13 109.525
H12 C4 H13 108.954
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability