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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: B3PW91/TZVP

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 B3PW91/TZVP
Rotational Constants (cm-1) from geometry optimized at B3PW91/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-261.038593
Energy at 298.15K 
HF Energy-261.038593
Nuclear repulsion energy127.713796
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 B3PW91/TZVP
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3549 3422 40.71
2 A' 1610 1553 73.82
3 A' 1397 1347 266.61
4 A' 1025 988 30.01
5 A' 809 780 74.59
6 A' 728 702 66.44
7 A' 612 590 199.41
8 A" 3688 3556 57.77
9 A" 1688 1628 377.79
10 A" 1235 1191 50.48
11 A" 576 555 1.63
12 A" 430 415 22.94

Unscaled Zero Point Vibrational Energy (zpe) 8673.7 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 8364.1 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 B3PW91/TZVP
ABC
0.42584 0.40044 0.20762

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.075 -1.240 0.000
N2 0.002 0.143 0.000
O3 0.002 0.682 1.088
O4 0.002 0.682 -1.088
H5 -0.292 -1.619 -0.862
H6 -0.292 -1.619 0.862

Atom - Atom Distances (Å)

  N1 N2 O3 O4 H5 H6
N11.38542.21042.21041.01051.0105
N21.38541.21411.21411.98361.9836
O32.21041.21412.17543.03052.3315
O42.21041.21412.17542.33153.0305
H51.01051.98363.03052.33151.7231
H61.01051.98362.33153.03051.7231

picture of nitramide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.337 N1 N2 O4 116.337
N2 N1 H5 110.805 N2 N1 H6 110.805
O3 N2 O4 127.247 H5 N1 H6 116.995
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N -0.310      
2 N 0.212      
3 O -0.202      
4 O -0.202      
5 H 0.252      
6 H 0.252      

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

  x y z Total
  -1.167 -3.797 0.000 3.973
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -22.382 2.215 0.000
y 2.215 -20.373 0.000
z 0.000 0.000 -24.376
Traceless
 xyz
x -0.008 2.215 0.000
y 2.215 3.007 0.000
z 0.000 0.000 -2.999
Polar
3z2-r2-5.998
x2-y2-2.010
xy2.215
xz0.000
yz0.000

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

  x y z
x 2.147 0.015 0.000
y 0.015 4.394 0.000
z 0.000 0.000 4.850

<r2> (averge value of r2) Å2

<r2> 58.210
(<r2>)1/2 7.630