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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP2=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-185.489696
Energy at 298.15K-185.493288
HF Energy-184.877329
Nuclear repulsion energy72.039082
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 MP2=FULL/6-311G**
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 3763 3570 67.01      
2 A 3543 3361 23.82      
3 A 1613 1530 33.83      
4 A 1599 1517 169.20      
5 A 1267 1202 104.94      
6 A 1121 1064 55.37      
7 A 702 666 7.48      
8 A 635 602 1.80      
9 A 320 304 272.85      

Unscaled Zero Point Vibrational Energy (zpe) 7281.7 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 6907.4 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 MP2=FULL/6-311G**
ABC
2.67197 0.42995 0.37140

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.119 0.223 0.005
N2 -0.145 -0.511 0.004
N3 1.020 0.149 -0.048
H4 0.998 1.152 0.105
H5 1.836 -0.401 0.160

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21962.14122.31443.0245
N21.21961.34032.02081.9905
N32.14121.34031.01501.0059
H42.31442.02081.01501.7657
H53.02451.99051.00591.7657

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.453 N2 N3 H4 117.518
N2 N3 H5 115.332 H4 N3 H5 121.791
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability