return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-642.876863
Energy at 298.15K-642.882749
HF Energy-642.013001
Nuclear repulsion energy277.699776
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 CCSD(T)/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 3753 3611        
2 A 1335 1284        
3 A 1097 1055        
4 A 828 797        
5 A 460 443        
6 A 315 303        
7 E 3751 3609        
7 E 3751 3609        
8 E 1108 1066        
8 E 1107 1065        
9 E 945 909        
9 E 945 909        
10 E 452 435        
10 E 452 435        
11 E 374 359        
11 E 372 358        
12 E 143 138        
12 E 139 134        

Unscaled Zero Point Vibrational Energy (zpe) 10662.3 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 10258.2 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 CCSD(T)/6-31G*
ABC
0.14802 0.14607 0.14607

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.120
O2 0.000 0.000 1.600
O3 0.000 1.443 -0.596
O4 1.250 -0.722 -0.596
O5 -1.250 -0.722 -0.596
H6 0.552 2.073 -0.096
H7 1.519 -1.515 -0.096
H8 -2.071 -0.558 -0.096

Atom - Atom Distances (Å)
  P1 O2 O3 O4 O5 H6 H7 H8
P11.48031.61121.61121.61122.15612.15612.1561
O21.48032.62802.62802.62802.73482.73482.7348
O31.61122.62802.50012.50010.97533.36282.9234
O41.61122.62802.50012.50012.92340.97533.3628
O51.61122.62802.50012.50013.36282.92340.9753
H62.15612.73480.97532.92343.36283.71563.7156
H72.15612.73483.36280.97532.92343.71563.7156
H82.15612.73482.92343.36280.97533.71563.7156

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 110.521 P1 O4 H7 110.521
P1 O5 H8 110.521 O2 P1 O3 116.377
O2 P1 O4 116.377 O2 P1 O5 116.377
O3 P1 O4 101.767 O3 P1 O5 101.767
O4 P1 O5 101.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability