return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP4/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-185.611385
Energy at 298.15K-185.614827
HF Energy-184.902239
Nuclear repulsion energy71.675815
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 MP4/aug-cc-pVTZ
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 3701 3602        
2 A 3480 3387        
3 A 1581 1539        
4 A 1467 1428        
5 A 1216 1184        
6 A 1071 1042        
7 A 693 674        
8 A 614 597        
9 A 225 219        

Unscaled Zero Point Vibrational Energy (zpe) 7024.0 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 6835.7 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 MP4/aug-cc-pVTZ
ABC
2.65476 0.42562 0.36737

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.128 0.223 0.004
N2 -0.141 -0.514 0.003
N3 1.022 0.151 -0.036
H4 1.003 1.160 0.077
H5 1.852 -0.398 0.118

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.23242.15202.32883.0460
N21.23241.34032.02851.9988
N32.15201.34031.01531.0066
H42.32882.02851.01531.7749
H53.04601.99881.00661.7749

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.475 N2 N3 H4 118.242
N2 N3 H5 116.063 H4 N3 H5 122.766
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability