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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G*
 hartrees
Energy at 0K-185.447793
Energy at 298.15K-185.451485
HF Energy-184.870753
Nuclear repulsion energy71.866928
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 CCSD(T)/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 3710 3571        
2 A 3508 3377        
3 A 1653 1591        
4 A 1598 1538        
5 A 1273 1226        
6 A 1094 1053        
7 A 694 668        
8 A 623 600        
9 A 435 419        

Unscaled Zero Point Vibrational Energy (zpe) 7293.8 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 7021.0 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 CCSD(T)/6-311G*
ABC
2.64428 0.42748 0.36991

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.119 0.226 0.007
N2 -0.151 -0.512 0.006
N3 1.027 0.148 -0.066
H4 0.995 1.142 0.143
H5 1.825 -0.399 0.219

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21672.14862.30823.0165
N21.21671.35302.01781.9909
N32.14861.35301.01631.0082
H42.30822.01781.01631.7518
H53.01651.99091.00821.7518

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.360 N2 N3 H4 116.058
N2 N3 H5 114.159 H4 N3 H5 119.832
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability