National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
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XIIGeometries
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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 NH2NO2 (nitramide)

using model chemistry: MP4/3-21G

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 MP4/3-21G
Rotational Constants (cm-1) from geometry optimized at MP4/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-258.672811
Energy at 298.15K 
HF Energy-258.119759
Nuclear repulsion energy119.331859
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 MP4/3-21G
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3349 3248  
2 A' 1625 1576 0.00
3 A' 1167 1131 0.00
4 A' 942 913 0.00
5 A' 718 696 0.00
6 A' 604 586 0.00
7 A' 532 516 0.00
8 A" 3499 3394  
9 A" 1553 1506 0.00
10 A" 1209 1173 0.00
11 A" 462 448 0.00
12 A" 292 283 0.00

Unscaled Zero Point Vibrational Energy (zpe) 7975.3 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 7734.4 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 MP4/3-21G
ABC
0.36359 0.35281 0.18062

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.087 -1.342 0.000
N2 0.008 0.162 0.000
O3 0.008 0.720 1.179
O4 0.008 0.720 -1.179
H5 -0.391 -1.631 -0.863
H6 -0.391 -1.631 0.863

Atom - Atom Distances (Å)

  N1 N2 O3 O4 H5 H6
N11.50552.37672.37671.02841.0284
N21.50551.30461.30462.02972.0297
O32.37671.30462.35773.14022.4061
O42.37671.30462.35772.40613.1402
H51.02842.02973.14022.40611.7268
H61.02842.02972.40613.14021.7268

picture of nitramide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 115.321 N1 N2 O4 115.321
N2 N1 H5 104.883 N2 N1 H6 104.883
O3 N2 O4 129.283 H5 N1 H6 114.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability