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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP4=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-185.528996
Energy at 298.15K-185.532643
HF Energy-184.875313
Nuclear repulsion energy71.573449
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=FULL/6-311G**
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 3715 3572        
2 A 3508 3373        
3 A 1601 1540        
4 A 1523 1464        
5 A 1240 1192        
6 A 1070 1029        
7 A 687 660        
8 A 614 590        
9 A 400 384        

Unscaled Zero Point Vibrational Energy (zpe) 7178.6 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 6902.2 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=FULL/6-311G**
ABC
2.62021 0.42437 0.36692

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.124 0.226 0.007
N2 -0.149 -0.516 0.006
N3 1.030 0.150 -0.063
H4 0.995 1.147 0.136
H5 1.833 -0.397 0.208

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.22562.15682.31483.0294
N21.22561.35562.02281.9961
N32.15681.35561.01731.0090
H42.31482.02281.01731.7585
H53.02941.99611.00901.7585

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.259 N2 N3 H4 116.228
N2 N3 H5 114.368 H4 N3 H5 120.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability