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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: QCISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-184.134510
Energy at 298.15K-184.137773
HF Energy-183.760975
Nuclear repulsion energy69.135797
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 QCISD/3-21G*
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 3680 3537 48.93      
2 A 3469 3334 26.95      
3 A 1611 1548 51.10      
4 A 1305 1254 8.74      
5 A 1086 1044 90.98      
6 A 939 902 113.64      
7 A 674 647 15.94      
8 A 555 533 0.65      
9 A 174 167 366.58      

Unscaled Zero Point Vibrational Energy (zpe) 6745.4 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 6483.0 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 QCISD/3-21G*
ABC
2.38929 0.39920 0.34205

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.165 0.240 -0.000
N2 -0.145 -0.551 -0.000
N3 1.058 0.161 0.000
H4 1.019 1.179 -0.001
H5 1.914 -0.375 -0.001

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.29052.22402.37693.1397
N21.29051.39792.08472.0668
N32.22401.39791.01791.0103
H42.37692.08471.01791.7926
H53.13972.06681.01031.7926

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 111.568 N2 N3 H4 118.452
N2 N3 H5 117.333 H4 N3 H5 124.215
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability