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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP3=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 MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-185.589874
Energy at 298.15K-185.593335
HF Energy-184.904296
Nuclear repulsion energy73.073427
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 MP3=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 3821 3564 73.67      
2 A 3620 3376 30.85      
3 A 1719 1603 139.82      
4 A 1642 1531 131.77      
5 A 1281 1195 132.75      
6 A 1159 1081 84.65      
7 A 711 663 4.66      
8 A 652 608 1.55      
9 A 203 189 248.93      

Unscaled Zero Point Vibrational Energy (zpe) 7404.6 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 6905.5 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 MP3=FULL/cc-pVTZ
ABC
2.78561 0.44073 0.38108

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.105 0.219 0.004
N2 -0.147 -0.500 0.003
N3 1.007 0.144 -0.034
H4 1.000 1.143 0.074
H5 1.823 -0.407 0.113

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.19712.11322.29992.9963
N21.19711.32212.00491.9757
N32.11321.32211.00460.9964
H42.29992.00491.00461.7560
H52.99631.97570.99641.7560

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.947 N2 N3 H4 118.378
N2 N3 H5 116.184 H4 N3 H5 122.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability