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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP4=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-185.634737
Energy at 298.15K-185.638174
HF Energy-184.899990
Nuclear repulsion energy71.982801
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/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 3739 3600        
2 A 3521 3390        
3 A 1595 1536        
4 A 1505 1450        
5 A 1226 1181        
6 A 1081 1041        
7 A 708 681        
8 A 615 592        
9 A 214 206        

Unscaled Zero Point Vibrational Energy (zpe) 7101.8 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 6838.3 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/cc-pVTZ
ABC
2.67900 0.42911 0.37042

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.123 0.222 0.004
N2 -0.142 -0.512 0.003
N3 1.019 0.150 -0.035
H4 0.996 1.155 0.076
H5 1.846 -0.395 0.118

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.22542.14322.31583.0346
N21.22541.33662.01921.9947
N32.14321.33661.01131.0024
H42.31582.01921.01131.7681
H53.03461.99471.00241.7681

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.482 N2 N3 H4 117.980
N2 N3 H5 116.306 H4 N3 H5 122.814
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability