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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CCSD/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/6-31G*
 hartrees
Energy at 0K-185.344751
Energy at 298.15K-185.348424
HF Energy-184.822067
Nuclear repulsion energy71.780768
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/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 3713 3506 47.34      
2 A 3524 3328 22.08      
3 A 1653 1561 55.83      
4 A 1635 1544 137.59      
5 A 1286 1214 92.10      
6 A 1125 1062 64.17      
7 A 696 657 18.24      
8 A 626 591 7.64      
9 A 416 393 359.57      

Unscaled Zero Point Vibrational Energy (zpe) 7336.1 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 6927.5 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/6-31G*
ABC
2.62315 0.42779 0.36974

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.120 0.225 0.008
N2 -0.148 -0.515 0.005
N3 1.025 0.150 -0.066
H4 0.988 1.147 0.141
H5 1.829 -0.394 0.222

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.22222.14782.30473.0206
N21.22221.35002.01761.9919
N32.14781.35001.01911.0119
H42.30472.01761.01911.7568
H53.02061.99191.01191.7568

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.133 N2 N3 H4 116.080
N2 N3 H5 114.230 H4 N3 H5 119.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability