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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCSD(T)/6-31G**

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)/6-31G**
 hartrees
Energy at 0K-185.382826
Energy at 298.15K-185.386440
HF Energy-184.828384
Nuclear repulsion energy71.502405
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)/6-31G**
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 3770 3576        
2 A 3561 3378        
3 A 1627 1543        
4 A 1579 1497        
5 A 1255 1191        
6 A 1094 1038        
7 A 692 656        
8 A 614 583        
9 A 367 348        

Unscaled Zero Point Vibrational Energy (zpe) 7279.4 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 6904.5 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 CCSD(T)/6-31G**
ABC
2.59408 0.42495 0.36668

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.125 0.228 0.007
N2 -0.146 -0.520 0.005
N3 1.028 0.152 -0.059
H4 0.990 1.148 0.127
H5 1.838 -0.387 0.201

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.23152.15532.30943.0322
N21.23151.35442.02211.9983
N32.15531.35441.01461.0070
H42.30942.02211.01461.7559
H53.03221.99831.00701.7559

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 112.822 N2 N3 H4 116.470
N2 N3 H5 114.812 H4 N3 H5 120.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability