National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes CS 1A'

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at HF/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at HF/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-259.751392
Energy at 298.15K 
HF Energy-259.751392
Nuclear repulsion energy130.785854
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 A' 3771 3432 48.85
2 A' 1764 1605 88.37
3 A' 1609 1465 267.02
4 A' 1161 1057 20.36
5 A' 933 850 82.46
6 A' 807 735 82.97
7 A' 686 624 181.13
8 A" 3909 3558 82.24
9 A" 1858 1691 619.91
10 A" 1362 1239 118.68
11 A" 640 582 0.54
12 A" 470 427 25.87

Unscaled Zero Point Vibrational Energy (zpe) 9484.3 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 8631.7 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 HF/cc-pVTZ
ABC
0.44920 0.41787 0.21778

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.056 -1.215 0.000
N2 0.010 0.139 0.000
O3 0.010 0.668 1.058
O4 0.010 0.668 -1.058
H5 -0.308 -1.581 -0.850
H6 -0.308 -1.581 0.850

Atom - Atom Distances (Å)

  N1 N2 O3 O4 H5 H6
N11.35492.16082.16080.99440.9944
N21.35491.18331.18331.94491.9449
O32.16081.18332.11692.96692.2812
O42.16081.18332.11692.28122.9669
H50.99441.94492.96692.28121.7000
H60.99441.94492.28122.96691.7000

picture of nitramide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.542 N1 N2 O4 116.542
N2 N1 H5 110.823 N2 N1 H6 110.823
O3 N2 O4 126.882 H5 N1 H6 117.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 N -0.205      
2 N 0.521      
3 O -0.354      
4 O -0.354      
5 H 0.195      
6 H 0.195      

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

  x y z Total
  -1.199 -3.893 0.000 4.074
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -22.004 2.164 0.000
y 2.164 -20.228 0.000
z 0.000 0.000 -24.379
Traceless
 xyz
x 0.299 2.164 0.000
y 2.164 2.964 0.000
z 0.000 0.000 -3.263
Polar
3z2-r2-6.526
x2-y2-1.776
xy2.164
xz0.000
yz0.000

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

  x y z
x 2.016 0.077 0.000
y 0.077 3.704 0.000
z 0.000 0.000 4.428

<r2> (averge value of r2) Å2

<r2> 56.065
(<r2>)1/2 7.488