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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IIICalculated data
IVData comparisons
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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 NH2NO (Nitrosamide)

using model chemistry: MP4/3-21G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-184.153076
Energy at 298.15K 
HF Energy-183.755166
Nuclear repulsion energy68.224806
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 3655 3545  
2 A 3439 3335  
3 A 1595 1547  
4 A 1247 1210  
5 A 1106 1073  
6 A 909 882  
7 A 682 662  
8 A 528 512  
9 A 143 139  

Unscaled Zero Point Vibrational Energy (zpe) 6652.4 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 6451.5 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
2.29913 0.39004 0.33347

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.181 0.245 -0.000
N2 -0.141 -0.564 -0.000
N3 1.069 0.166 0.000
H4 1.019 1.185 -0.001
H5 1.934 -0.359 -0.001

Atom - Atom Distances (Å)

  O1 N2 N3 H4 H5
O11.31782.25112.39223.1733
N21.31781.41342.09932.0855
N32.25111.41341.02031.0127
H42.39222.09931.02031.7956
H53.17332.08551.01271.7956

picture of Nitrosamide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 110.966 N2 N3 H4 118.322
N2 N3 H5 117.598 H4 N3 H5 124.079
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability