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

using model chemistry: TPSSh/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 TPSSh/3-21G*
 hartrees
Energy at 0K-279.302510
Energy at 298.15K 
HF Energy-279.302510
Nuclear repulsion energy119.992894
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 TPSSh/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' 3383 3267 29.67 65.08 0.34 0.51
2 A' 1518 1466 94.68 0.92 0.75 0.86
3 A' 1201 1160 151.39 7.84 0.60 0.75
4 A' 1128 1089 177.32 3.26 0.32 0.48
5 A' 829 801 70.21 11.84 0.12 0.22
6 A' 574 554 0.22 7.44 0.52 0.68
7 A' 472 456 12.19 2.69 0.73 0.84
8 A" 653 631 12.49 0.08 0.75 0.86
9 A" 481 464 141.49 7.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5119.3 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 4943.7 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 TPSSh/3-21G*
ABC
0.39171 0.36336 0.18850

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/3-21G* An error occurred on the server when processing the URL. Please contact the system administrator.

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