National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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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 N2O (Nitrous oxide)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-183.755717
Energy at 298.15K 
HF Energy-183.755717
Nuclear repulsion energy62.476184
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 HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 Σ 2609 2374 541.28
2 Σ 1387 1262 183.09
3 Π 717 653 15.91
3 Π 717 653 15.91

Unscaled Zero Point Vibrational Energy (zpe) 2714.8 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 2470.8 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 HF/cc-pVTZ
B
0.44399

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.163
N2 0.000 0.000 -0.081
O3 0.000 0.000 1.088

Atom - Atom Distances (Å)

  N1 N2 O3
N11.08232.2511
N21.08231.1688
O32.25111.1688

picture of Nitrous oxide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 180.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 N -0.157      
2 N 0.454      
3 O -0.297      

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 -0.658 0.658
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -15.096 0.000 0.000
y 0.000 -15.096 0.000
z 0.000 0.000 -19.317
Traceless
 xyz
x 2.111 0.000 0.000
y 0.000 2.111 0.000
z 0.000 0.000 -4.221
Polar
3z2-r2-8.443
x2-y20.000
xy0.000
xz0.000
yz0.000

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

  x y z
x 1.316 0.000 0.000
y 0.000 1.316 0.000
z 0.000 0.000 4.056

<r2> (averge value of r2) Å2

<r2> 29.293
(<r2>)1/2 5.412