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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP4=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-184.158093
Energy at 298.15K-184.161297
HF Energy-183.755187
Nuclear repulsion energy68.227218
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/3-21G
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 3656 3578        
2 A 3440 3367        
3 A 1595 1561        
4 A 1247 1221        
5 A 1106 1083        
6 A 909 890        
7 A 682 668        
8 A 528 517        
9 A 148 145        

Unscaled Zero Point Vibrational Energy (zpe) 6655.1 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 6514.0 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/3-21G
ABC
2.29945 0.39005 0.33349

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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 0.001
H4 1.019 1.185 -0.001
H5 1.934 -0.359 -0.002

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.31772.25102.39243.1732
N21.31771.41342.09932.0854
N32.25101.41341.02021.0126
H42.39242.09931.02021.7954
H53.17322.08541.01261.7954

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 110.969 N2 N3 H4 118.337
N2 N3 H5 117.599 H4 N3 H5 124.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability