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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCSD(T)=FULL/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/cc-pVTZ
 hartrees
Energy at 0K-185.627354
Energy at 298.15K-185.630866
HF Energy-184.901838
Nuclear repulsion energy72.323871
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/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 3744 3586        
2 A 3531 3383        
3 A 1608 1541        
4 A 1580 1513        
5 A 1240 1188        
6 A 1097 1051        
7 A 699 670        
8 A 623 597        
9 A 264 253        

Unscaled Zero Point Vibrational Energy (zpe) 7193.2 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 6891.1 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/cc-pVTZ
ABC
2.70574 0.43271 0.37391

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.116 0.222 0.005
N2 -0.146 -0.508 0.004
N3 1.017 0.148 -0.044
H4 0.995 1.148 0.094
H5 1.833 -0.400 0.146

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.21382.13422.30723.0173
N21.21381.33542.01341.9871
N32.13421.33541.01031.0017
H42.30722.01341.01031.7618
H53.01731.98711.00171.7618

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.607 N2 N3 H4 117.589
N2 N3 H5 115.742 H4 N3 H5 122.240
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability