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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

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)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-185.652058
Energy at 298.15K-185.655388
HF Energy-184.905746
Nuclear repulsion energy72.382709
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)=FULL/aug-cc-pVTZ
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 3739 3603        
2 A 3525 3397        
3 A 1610 1551        
4 A 1559 1502        
5 A 1237 1192        
6 A 1107 1067        
7 A 701 675        
8 A 632 609        
9 A 137 132        

Unscaled Zero Point Vibrational Energy (zpe) 7122.9 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 6864.3 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)=FULL/aug-cc-pVTZ
ABC
2.72833 0.43319 0.37410

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.117 0.220 0.003
N2 -0.143 -0.506 0.002
N3 1.013 0.148 -0.024
H4 1.004 1.155 0.053
H5 1.842 -0.405 0.080

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21572.13202.31893.0254
N21.21571.32822.01951.9883
N32.13201.32821.01061.0015
H42.31892.01951.01061.7715
H53.02541.98831.00151.7715

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.798 N2 N3 H4 118.784
N2 N3 H5 116.474 H4 N3 H5 123.378
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability