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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-184.095837
Energy at 298.15K-184.099307
HF Energy-183.765219
Nuclear repulsion energy70.094890
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 CISD/3-21G*
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 3524 64.50      
2 A 3568 3334 37.20      
3 A 1660 1551 59.14      
4 A 1412 1319 39.29      
5 A 1178 1101 106.11      
6 A 1016 950 122.02      
7 A 690 644 19.13      
8 A 590 551 1.53      
9 A 276 258 386.17      

Unscaled Zero Point Vibrational Energy (zpe) 7080.5 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6616.1 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 CISD/3-21G*
ABC
2.49246 0.40849 0.35097

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.151 0.235 0.000
N2 -0.146 -0.537 -0.000
N3 1.045 0.157 0.000
H4 1.020 1.168 -0.000
H5 1.891 -0.384 -0.000

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.26682.19762.36333.1045
N21.26681.37872.06572.0431
N32.19761.37871.01161.0041
H42.36332.06571.01161.7800
H53.10452.04311.00411.7800

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 112.278 N2 N3 H4 118.784
N2 N3 H5 117.188 H4 N3 H5 124.028
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability