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

using model chemistry: B2PLYP=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-280.840456
Energy at 298.15K 
HF Energy-280.515560
Nuclear repulsion energy126.282167
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 B2PLYP=FULL/cc-pVTZ
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' 3740 3574 93.11 44.34 0.26 0.41
2 A' 1764 1686 332.68 2.45 0.73 0.84
3 A' 1342 1282 249.98 7.14 0.34 0.51
4 A' 1319 1261 98.96 8.19 0.36 0.53
5 A' 899 859 180.46 10.57 0.09 0.17
6 A' 653 625 12.36 8.04 0.43 0.60
7 A' 588 562 8.58 2.91 0.66 0.79
8 A" 783 749 10.54 0.07 0.75 0.86
9 A" 497 475 117.87 2.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5792.3 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5536.3 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 B2PLYP=FULL/cc-pVTZ
ABC
0.43377 0.40397 0.20917

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.154 0.000
O2 -0.270 -1.230 0.000
O3 1.172 0.457 0.000
O4 -0.980 0.839 0.000
H5 0.621 -1.613 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.41011.21061.19561.8737
O21.41012.21882.18740.9700
O31.21062.21882.18612.1421
O41.19562.18742.18612.9289
H51.87370.97002.14212.9289

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 102.273 O2 N1 O3 115.485
O2 N1 O4 113.915 O3 N1 O4 130.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability