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

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-280.347395
Energy at 298.15K 
HF Energy-279.475878
Nuclear repulsion energy127.227397
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(2df,p)
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' 3802 3602 97.34      
2 A' 1817 1721 367.19      
3 A' 1418 1343 288.65      
4 A' 1379 1306 76.26      
5 A' 972 921 128.80      
6 A' 696 659 0.24      
7 A' 608 576 10.37      
8 A" 813 770 13.48      
9 A" 513 486 116.88      

Unscaled Zero Point Vibrational Energy (zpe) 6007.8 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5691.8 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/6-31G(2df,p)
ABC
0.43751 0.41388 0.21268

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.146 0.000
O2 -0.279 -1.209 0.000
O3 1.172 0.439 0.000
O4 -0.969 0.842 0.000
H5 0.606 -1.602 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.38361.20811.19321.8501
O21.38362.19562.16440.9680
O31.20812.19562.17902.1178
O41.19322.16442.17902.9077
H51.85010.96802.11782.9077

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 102.320 O2 N1 O3 115.640
O2 N1 O4 114.066 O3 N1 O4 130.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability