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 H2SeO4 (Selenic acid)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD=FULL/6-31G*
 hartrees
Energy at 0K-2698.951470
Energy at 298.15K-2698.953939
HF Energy-2698.031445
Nuclear repulsion energy453.164232
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=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3719 3533 26.40      
2 A 1181 1122 96.95      
3 A 998 948 59.40      
4 A 732 695 64.04      
5 A 373 354 94.26      
6 A 334 318 8.40      
7 A 270 257 5.20      
8 A 173 164 84.43      
9 B 3716 3530 224.27      
10 B 1218 1157 134.84      
11 B 1073 1019 79.37      
12 B 753 715 147.18      
13 B 372 353 103.74      
14 B 340 323 34.61      
15 B 295 280 49.60      

Unscaled Zero Point Vibrational Energy (zpe) 7773.9 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 7383.7 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 CCSD=FULL/6-31G*
ABC
0.14190 0.13259 0.13007

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.128
O2 0.000 1.429 0.852
O3 0.000 -1.429 0.852
O4 1.336 -0.009 -0.992
O5 -1.336 0.009 -0.992
H6 1.638 -0.938 -1.050
H7 -1.638 0.938 -1.050

Atom - Atom Distances (Å)
  Se1 O2 O3 O4 O5 H6 H7
Se11.60181.60181.74371.74372.22532.2253
O21.60182.85742.69362.68373.45032.5579
O31.60182.85742.68372.69362.55793.4503
O41.74372.69362.68372.67250.97853.1224
O51.74372.68372.69362.67253.12240.9785
H62.22533.45032.55790.97853.12243.7760
H72.22532.55793.45033.12240.97853.7760

picture of Selenic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 O4 H6 106.236 Se1 O5 H7 106.236
O2 Se1 O3 126.239 O2 Se1 O4 107.171
O2 Se1 O5 106.602 O3 Se1 O4 106.602
O3 Se1 O5 107.171 O4 Se1 O5 100.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability