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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-185.593386
Energy at 298.15K-185.596924
HF Energy-184.898760
Nuclear repulsion energy71.699339
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3712 3598        
2 A 3495 3387        
3 A 1581 1532        
4 A 1493 1447        
5 A 1222 1184        
6 A 1065 1032        
7 A 692 671        
8 A 609 590        
9 A 301 291        

Unscaled Zero Point Vibrational Energy (zpe) 7084.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6866.7 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/cc-pVTZ
ABC
2.64112 0.42601 0.36793

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.125 0.224 0.006
N2 -0.144 -0.515 0.004
N3 1.025 0.151 -0.050
H4 0.994 1.152 0.107
H5 1.842 -0.395 0.167

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.22842.15202.31553.0350
N21.22841.34642.02131.9962
N32.15201.34641.01411.0057
H42.31552.02131.01411.7649
H53.03501.99621.00571.7649

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.316 N2 N3 H4 117.105
N2 N3 H5 115.371 H4 N3 H5 121.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability