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All results from a given calculation for HNO3 (Nitric acid)

using model chemistry: QCISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-279.800908
Energy at 298.15K 
HF Energy-279.264761
Nuclear repulsion energy121.044445
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 QCISD/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' 3527 3399 58.75      
2 A' 1569 1511 184.39      
3 A' 1263 1217 201.66      
4 A' 1181 1138 144.14      
5 A' 794 765 122.68      
6 A' 572 551 13.04      
7 A' 522 503 8.16      
8 A" 677 652 7.27      
9 A" 427 412 194.40      

Unscaled Zero Point Vibrational Energy (zpe) 5265.8 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 5074.2 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 QCISD/6-31G
ABC
0.40027 0.36788 0.19170

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.164 0.000
O2 -0.278 -1.292 0.000
O3 1.220 0.493 0.000
O4 -1.021 0.867 0.000
H5 0.627 -1.695 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.48221.26391.23941.9619
O21.48222.33002.28290.9904
O31.26392.33002.27242.2667
O41.23942.28292.27243.0459
H51.96190.99042.26673.0459

picture of Nitric acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H5 103.214 O2 N1 O3 115.871
O2 N1 O4 113.728 O3 N1 O4 130.402
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability