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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP3/TZVP

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/TZVP
 hartrees
Energy at 0K-185.448499
Energy at 298.15K-185.452175
HF Energy-184.896244
Nuclear repulsion energy72.578212
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/TZVP
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 3784 3539 57.51      
2 A 3591 3358 27.60      
3 A 1711 1600 130.05      
4 A 1648 1541 123.39      
5 A 1291 1208 101.62      
6 A 1130 1057 113.93      
7 A 697 652 6.87      
8 A 633 592 7.16      
9 A 396 371 331.39      

Unscaled Zero Point Vibrational Energy (zpe) 7440.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6958.0 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 MP3/TZVP
ABC
2.71966 0.43494 0.37660

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.109 0.223 0.006
N2 -0.153 -0.504 0.006
N3 1.017 0.145 -0.060
H4 1.005 1.137 0.132
H5 1.812 -0.410 0.196

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.20072.12872.30702.9949
N21.20071.33992.01271.9765
N32.12871.33991.01051.0028
H42.30702.01271.01051.7464
H52.99491.97651.00281.7464

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.716 N2 N3 H4 117.124
N2 N3 H5 114.292 H4 N3 H5 120.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability