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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-634.115713
Energy at 298.15K 
HF Energy-633.904016
Nuclear repulsion energy263.577005
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/STO-3G
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 3842 3350 71.79      
2 A 1391 1213 41.45      
3 A 1176 1025 62.07      
4 A 723 630 2.87      
5 A 346 302 11.46      
6 A 114 99 13.59      
7 E 3839 3348 12.54      
7 E 3839 3348 12.54      
8 E 1341 1169 17.65      
8 E 1341 1169 17.65      
9 E 857 747 138.06      
9 E 857 747 138.06      
10 E 320 279 22.70      
10 E 320 279 22.70      
11 E 255 223 46.44      
11 E 255 223 46.44      
12 E 55i 48i 43.40      
12 E 55i 48i 43.40      

Unscaled Zero Point Vibrational Energy (zpe) 10354.2 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 9027.8 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/STO-3G
ABC
0.13644 0.12997 0.12997

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

Point Group is C3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.157
O2 0.000 0.000 1.692
O3 0.000 1.509 -0.667
O4 1.307 -0.755 -0.667
O5 -1.307 -0.755 -0.667
H6 0.374 2.138 0.042
H7 1.664 -1.393 0.042
H8 -2.038 -0.745 0.042

Atom - Atom Distances (Å)
  P1 O2 O3 O4 O5 H6 H7 H8
P11.53421.72001.72001.72002.17332.17332.1733
O21.53422.80062.80062.80062.72622.72622.7262
O31.72002.80062.61422.61421.01873.41983.1208
O41.72002.80062.61422.61423.12081.01873.4198
O51.72002.80062.61422.61423.41983.12081.0187
H62.17332.72621.01873.12083.41983.75893.7589
H72.17332.72623.41981.01873.12083.75893.7589
H82.17332.72623.12083.41981.01873.75893.7589

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 101.973 P1 O4 H7 101.973
P1 O5 H8 101.973 O2 P1 O3 118.658
O2 P1 O4 118.658 O2 P1 O5 118.658
O3 P1 O4 98.917 O3 P1 O5 98.917
O4 P1 O5 98.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability