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

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-278.276677
Energy at 298.15K 
HF Energy-277.828241
Nuclear repulsion energy122.224398
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 CID/3-21G
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' 3598 3352 59.27      
2 A' 1625 1514 136.73      
3 A' 1296 1207 166.63      
4 A' 1219 1135 216.55      
5 A' 907 845 59.46      
6 A' 641 597 4.41      
7 A' 531 495 12.17      
8 A" 697 649 26.53      
9 A" 473 441 171.81      

Unscaled Zero Point Vibrational Energy (zpe) 5493.0 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5117.3 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 CID/3-21G
ABC
0.40638 0.37803 0.19585

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.159 0.000
O2 -0.310 -1.263 0.000
O3 1.225 0.433 0.000
O4 -0.990 0.899 0.000
H5 0.600 -1.656 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.45561.25511.23571.9111
O21.45562.28752.26650.9908
O31.25512.28752.26302.1801
O41.23572.26652.26303.0087
H51.91110.99082.18013.0087

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 101.033 O2 N1 O3 114.905
O2 N1 O4 114.489 O3 N1 O4 130.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability