National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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: mPW1PW91/STO-3G

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 mPW1PW91/STO-3G
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at mPW1PW91/STO-3G
 hartrees
Energy at 0K-257.441125
Energy at 298.15K 
HF Energy-257.441125
Nuclear repulsion energy118.386364
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 mPW1PW91/STO-3G
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3493 3070 10.83
2 A' 1742 1531 13.76
3 A' 1335 1174 50.82
4 A' 1099 966 84.23
5 A' 848 745 101.10
6 A' 553 486 17.64
7 A' 533 469 0.51
8 A" 3712 3262 0.13
9 A" 1734 1524 29.08
10 A" 1254 1102 15.02
11 A" 447 392 4.01
12 A" 169 149 45.92

Unscaled Zero Point Vibrational Energy (zpe) 8459.0 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 7434.6 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 mPW1PW91/STO-3G
ABC
0.36685 0.33727 0.17814

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.125 -1.377 0.000
N2 0.003 0.170 0.000
O3 0.003 0.732 1.171
O4 0.003 0.732 -1.171
H5 -0.478 -1.633 -0.840
H6 -0.478 -1.633 0.840

Atom - Atom Distances (Å)

  N1 N2 O3 O4 H5 H6
N11.55222.41572.41571.06521.0652
N21.55221.29901.29902.04642.0464
O32.41571.29902.34233.14142.4359
O42.41571.29902.34232.43593.1414
H51.06522.04643.14142.43591.6800
H61.06522.04642.43593.14141.6800

picture of nitramide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 115.547 N1 N2 O4 115.547
N2 N1 H5 101.227 N2 N1 H6 101.227
O3 N2 O4 128.737 H5 N1 H6 104.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N -0.273      
2 N 0.138      
3 O -0.122      
4 O -0.122      
5 H 0.190      
6 H 0.190      

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

  x y z Total
  -1.718 -1.867 0.000 2.537
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -19.492 2.931 0.000
y 2.931 -19.686 0.000
z 0.000 0.000 -21.471
Traceless
 xyz
x 1.087 2.931 0.000
y 2.931 0.795 0.000
z 0.000 0.000 -1.882
Polar
3z2-r2-3.764
x2-y20.194
xy2.931
xz0.000
yz0.000

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

  x y z
x 0.678 0.236 0.000
y 0.236 2.751 0.000
z 0.000 0.000 3.088

<r2> (averge value of r2) Å2

<r2> 63.937
(<r2>)1/2 7.996