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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-185.416254
Energy at 298.15K-185.419843
HF Energy-184.870873
Nuclear repulsion energy72.025209
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 MP2/6-311G*
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 3771 3584 60.82      
2 A 3552 3375 22.44      
3 A 1658 1575 76.37      
4 A 1600 1520 129.85      
5 A 1286 1222 104.92      
6 A 1134 1078 58.66      
7 A 714 678 7.67      
8 A 642 610 1.72      
9 A 312 296 305.74      

Unscaled Zero Point Vibrational Energy (zpe) 7333.5 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6969.1 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 MP2/6-311G*
ABC
2.67693 0.42961 0.37110

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.121 0.223 0.005
N2 -0.144 -0.511 0.004
N3 1.019 0.149 -0.045
H4 1.001 1.152 0.098
H5 1.840 -0.398 0.148

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.22162.14172.31813.0282
N21.22161.33842.02161.9923
N32.14171.33841.01381.0048
H42.31812.02161.01381.7635
H53.02821.99231.00481.7635

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.493 N2 N3 H4 117.851
N2 N3 H5 115.743 H4 N3 H5 121.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability