National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for H2NO (nitroxide)

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 2B1
1 2 yes CS 2A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-130.487881
Energy at 298.15K 
HF Energy-130.487881
Nuclear repulsion energy35.292609
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A1 3286 3249 3.68
2 A1 1598 1580 5.87
3 A1 1426 1410 22.21
4 B1 106 104 161.26
5 B2 3391 3352 0.28
6 B2 1227 1213 2.59

Unscaled Zero Point Vibrational Energy (zpe) 5516.8 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 5453.3 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 LSDA/cc-pVTZ
ABC
10.69401 1.15942 1.04601

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.531
O2 0.000 0.000 0.728
H3 0.000 0.884 -1.055
H4 0.000 -0.884 -1.055

Atom - Atom Distances (Å)

  N1 O2 H3 H4
N11.25941.02771.0277
O21.25941.99021.9902
H31.02771.99021.7687
H41.02771.99021.7687

picture of nitroxide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 H3 120.625 O2 N1 H4 120.625
H3 N1 H4 118.750
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N -0.017      
2 O -0.291      
3 H 0.154      
4 H 0.154      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  0.000 0.000 -3.077 3.077
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -12.459 0.000 0.000
y 0.000 -10.040 0.000
z 0.000 0.000 -11.102
Traceless
 xyz
x -1.888 0.000 0.000
y 0.000 1.741 0.000
z 0.000 0.000 0.147
Polar
3z2-r20.294
x2-y2-2.419
xy0.000
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 1.318 0.000 0.000
y 0.000 1.858 0.000
z 0.000 0.000 2.938

<r2> (averge value of r2) Å2

<r2> 17.002
(<r2>)1/2 4.123

Conformer 2 (CS)

Jump to S1C1

ADODB.Connection error '800a0e78'

Operation is not allowed when the object is closed.

/energy3.asp, line 350