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

using model chemistry: QCISD/TZVP

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/TZVP
 hartrees
Energy at 0K-280.335250
Energy at 298.15K 
HF Energy-279.544333
Nuclear repulsion energy126.434221
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/TZVP
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' 3788 3619 91.96      
2 A' 1755 1677 431.96      
3 A' 1373 1312 307.88      
4 A' 1344 1284 87.80      
5 A' 934 892 161.89      
6 A' 675 645 4.39      
7 A' 597 570 9.91      
8 A" 752 719 9.66      
9 A" 434 414 137.42      

Unscaled Zero Point Vibrational Energy (zpe) 5826.2 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 5565.8 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 QCISD/TZVP
ABC
0.43540 0.40454 0.20970

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.152 0.000
O2 -0.275 -1.227 0.000
O3 1.172 0.453 0.000
O4 -0.974 0.843 0.000
H5 0.612 -1.618 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.40591.21051.19421.8730
O21.40592.21772.18480.9699
O31.21052.21772.18132.1459
O41.19422.18482.18132.9281
H51.87300.96992.14592.9281

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 102.512 O2 N1 O3 115.705
O2 N1 O4 114.088 O3 N1 O4 130.207
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability