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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-185.421903
Energy at 298.15K-185.425285
HF Energy-184.860773
Nuclear repulsion energy71.670240
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=FULL/aug-cc-pVDZ
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 3743 3628 76.99      
2 A 3506 3398 35.97      
3 A 1595 1546 75.74      
4 A 1555 1507 176.11      
5 A 1246 1208 135.58      
6 A 1118 1083 53.95      
7 A 706 684 1.49      
8 A 626 606 1.28      
9 A 168 163 210.22      

Unscaled Zero Point Vibrational Energy (zpe) 7131.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6911.7 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 MP2=FULL/aug-cc-pVDZ
ABC
2.65923 0.42610 0.36726

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.129 0.222 -0.000
N2 -0.139 -0.514 0.000
N3 1.019 0.151 0.000
H4 1.012 1.171 -0.001
H5 1.862 -0.406 -0.001

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.23362.14932.34173.0567
N21.23361.33582.04072.0046
N32.14931.33581.01971.0107
H42.34172.04071.01971.7915
H53.05672.00461.01071.7915

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.485 N2 N3 H4 119.467
N2 N3 H5 116.686 H4 N3 H5 123.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability