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All results from a given calculation for H3PO4 (Phosphoric Acid)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-639.097036
Energy at 298.15K 
HF Energy-638.550881
Nuclear repulsion energy268.915176
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 MP2/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3617 3452 9.91      
2 A 1285 1226 151.85      
3 A 1041 994 114.78      
4 A 795 759 59.49      
5 A 455 434 70.98      
6 A 111 106 338.45      
7 E 3615 3451 108.24      
7 E 3615 3451 108.24      
8 E 1115 1064 84.30      
8 E 1115 1064 84.30      
9 E 900 859 266.92      
9 E 900 859 266.92      
10 E 426 406 80.96      
10 E 426 406 80.96      
11 E 341 325 1.06      
11 E 341 325 1.06      
12 E 147i 140i 81.93      
12 E 147i 140i 81.93      

Unscaled Zero Point Vibrational Energy (zpe) 9901.3 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 9450.8 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 MP2/3-21G
ABC
0.14210 0.13527 0.13527

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.158
O2 0.000 0.000 1.704
O3 0.000 1.476 -0.600
O4 1.278 -0.738 -0.600
O5 -1.278 -0.738 -0.600
H6 0.840 1.993 -0.536
H7 1.306 -1.724 -0.536
H8 -2.146 -0.269 -0.536

Atom - Atom Distances (Å)
  P1 O2 O3 O4 O5 H6 H7 H8
P11.54601.65881.65881.65882.27092.27092.2709
O21.54602.73572.73572.73573.11313.11313.1131
O31.65882.73572.55602.55600.98823.45612.7662
O41.65882.73572.55602.55602.76620.98823.4561
O51.65882.73572.55602.55603.45612.76620.9882
H62.27093.11310.98822.76623.45613.74543.7454
H72.27093.11313.45610.98822.76623.74543.7454
H82.27093.11312.76623.45610.98823.74543.7454

picture of Phosphoric Acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 O3 H6 115.837 P1 O4 H7 115.837
P1 O5 H8 115.837 O2 P1 O3 117.175
O2 P1 O4 117.175 O2 P1 O5 117.175
O3 P1 O4 100.785 O3 P1 O5 100.785
O4 P1 O5 100.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability