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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP4=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-185.460269
Energy at 298.15K-185.463571
HF Energy-184.858690
Nuclear repulsion energy71.259855
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/aug-cc-pVDZ
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 3701 3609        
2 A 3474 3387        
3 A 1583 1543        
4 A 1469 1433        
5 A 1214 1184        
6 A 1074 1047        
7 A 693 676        
8 A 609 594        
9 A 136 132        

Unscaled Zero Point Vibrational Energy (zpe) 6975.6 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 6802.6 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/aug-cc-pVDZ
ABC
2.61769 0.42135 0.36325

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.134 0.225 0.003
N2 -0.141 -0.519 0.003
N3 1.026 0.152 -0.027
H4 1.011 1.170 0.059
H5 1.867 -0.401 0.090

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.24062.16222.34483.0673
N21.24061.34672.04482.0135
N32.16221.34671.02181.0133
H42.34482.04481.02181.7898
H53.06732.01351.01331.7898

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.315 N2 N3 H4 118.743
N2 N3 H5 116.407 H4 N3 H5 123.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability