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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-279.727652
Energy at 298.15K 
HF Energy-279.273817
Nuclear repulsion energy123.599348
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 CISD/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' 3699 3469 96.99      
2 A' 1708 1602 278.64      
3 A' 1354 1270 159.90      
4 A' 1300 1219 202.91      
5 A' 894 839 141.18      
6 A' 656 616 1.00      
7 A' 576 540 11.62      
8 A" 736 690 12.44      
9 A" 461 433 214.97      

Unscaled Zero Point Vibrational Energy (zpe) 5692.3 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 5338.2 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 CISD/6-31G
ABC
0.41499 0.38752 0.20039

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.149 0.000
O2 -0.285 -1.249 0.000
O3 1.204 0.464 0.000
O4 -0.993 0.865 0.000
H5 0.588 -1.690 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.42681.24491.22421.9309
O21.42682.26962.22930.9782
O31.24492.26962.23402.2400
O41.22422.22932.23403.0047
H51.93090.97822.24003.0047

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 105.279 O2 N1 O3 116.152
O2 N1 O4 114.258 O3 N1 O4 129.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability