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
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III.D.1.a.

All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: LSDA/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 LSDA/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at LSDA/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-259.868270
Energy at 298.15K 
HF Energy-259.868270
Nuclear repulsion energy128.096954
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 A' 3451 3412 42.54
2 A' 1506 1488 121.31
3 A' 1394 1378 216.23
4 A' 1026 1014 29.86
5 A' 797 787 24.14
6 A' 704 695 32.39
7 A' 540 534 243.78
8 A" 3600 3558 72.84
9 A" 1681 1662 314.28
10 A" 1172 1158 27.56
11 A" 562 556 2.43
12 A" 449 444 15.71

Unscaled Zero Point Vibrational Energy (zpe) 8440.5 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 8343.4 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
0.42439 0.40856 0.20921

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.061 -1.226 0.000
N2 0.005 0.140 0.000
O3 0.005 0.677 1.089
O4 0.005 0.677 -1.089
H5 -0.276 -1.615 -0.879
H6 -0.276 -1.615 0.879

Atom - Atom Distances (Å)

  N1 N2 O3 O4 H5 H6
N11.36722.19312.19311.01851.0185
N21.36721.21431.21431.98291.9829
O32.19311.21432.17873.03392.3182
O42.19311.21432.17872.31823.0339
H51.01851.98293.03392.31821.7582
H61.01851.98292.31823.03391.7582

picture of nitramide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.195 N1 N2 O4 116.195
N2 N1 H5 111.595 N2 N1 H6 111.595
O3 N2 O4 127.564 H5 N1 H6 119.329
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 -0.130      
2 N 0.281      
3 O -0.249      
4 O -0.249      
5 H 0.173      
6 H 0.173      

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

  x y z Total
  -1.009 -3.745 0.000 3.879
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -22.298 1.891 0.000
y 1.891 -20.031 0.000
z 0.000 0.000 -24.155
Traceless
 xyz
x -0.205 1.891 0.000
y 1.891 3.196 0.000
z 0.000 0.000 -2.990
Polar
3z2-r2-5.980
x2-y2-2.267
xy1.891
xz0.000
yz0.000

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

  x y z
x 2.151 0.071 0.000
y 0.071 4.592 0.000
z 0.000 0.000 4.734

<r2> (averge value of r2) Å2

<r2> 57.752
(<r2>)1/2 7.599