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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-185.700145
Energy at 298.15K 
HF Energy-185.517535
Nuclear repulsion energy71.832408
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 B2PLYP=FULLultrafine/6-31+G**
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 3753 3753 75.47      
2 A 3516 3516 25.02      
3 A 1613 1613 53.35      
4 A 1550 1550 203.93      
5 A 1236 1236 141.49      
6 A 1115 1115 70.69      
7 A 710 710 2.65      
8 A 628 628 1.08      
9 A 188 188 249.53      

Unscaled Zero Point Vibrational Energy (zpe) 7154.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7154.7 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 B2PLYP=FULLultrafine/6-31+G**
ABC
2.69867 0.42638 0.36821

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.129 0.221 0.000
N2 -0.139 -0.510 -0.000
N3 1.018 0.149 0.000
H4 1.019 1.165 -0.000
H5 1.859 -0.406 -0.000

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.23002.14842.34663.0525
N21.23001.33222.03692.0009
N32.14841.33221.01631.0068
H42.34662.03691.01631.7810
H53.05252.00091.00681.7810

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.908 N2 N3 H4 119.698
N2 N3 H5 116.936 H4 N3 H5 123.366
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability