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

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-642.868938
Energy at 298.15K-642.874952
HF Energy-642.015932
Nuclear repulsion energy279.509536
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 MP3=FULL/6-31G*
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 3835 3598 23.98      
2 A 1381 1296 336.56      
3 A 1107 1039 115.31      
4 A 861 808 13.77      
5 A 471 442 37.50      
6 A 314 295 108.95      
7 E 3832 3595 178.32      
7 E 3832 3595 178.32      
8 E 1115 1046 98.40      
8 E 1115 1046 98.40      
9 E 974 914 346.18      
9 E 974 914 346.18      
10 E 469 440 106.56      
10 E 469 440 106.56      
11 E 385 361 33.99      
11 E 385 361 33.99      
12 E 153 144 85.29      
12 E 153 144 85.29      

Unscaled Zero Point Vibrational Energy (zpe) 10911.9 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 10238.7 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 MP3=FULL/6-31G*
ABC
0.14933 0.14827 0.14827

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.114
O2 0.000 0.000 1.581
O3 0.000 1.431 -0.588
O4 1.239 -0.715 -0.588
O5 -1.239 -0.715 -0.588
H6 0.506 2.086 -0.085
H7 1.553 -1.481 -0.085
H8 -2.059 -0.605 -0.085

Atom - Atom Distances (Å)
  P1 O2 O3 O4 O5 H6 H7 H8
P11.46681.59371.59371.59372.15522.15522.1552
O21.46682.59822.59822.59822.71662.71652.7166
O31.59372.59822.47802.47800.96863.33822.9387
O41.59372.59822.47802.47812.93870.96863.3382
O51.59372.59822.47802.47813.33822.93870.9686
H62.15522.71660.96862.93873.33823.71713.7171
H72.15522.71653.33820.96862.93873.71713.7171
H82.15522.71662.93873.33820.96863.71713.7171

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 112.214 P1 O4 H7 112.214
P1 O5 H8 112.214 O2 P1 O3 116.137
O2 P1 O4 116.137 O2 P1 O5 116.137
O3 P1 O4 102.059 O3 P1 O5 102.059
O4 P1 O5 102.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability