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: MP2=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-185.095694
Energy at 298.15K-185.099368
HF Energy-184.722113
Nuclear repulsion energy69.852854
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/6-31G
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 3766 3578 73.05      
2 A 3536 3360 41.09      
3 A 1669 1585 79.85      
4 A 1465 1392 75.40      
5 A 1238 1176 91.59      
6 A 1053 1001 78.20      
7 A 686 652 20.03      
8 A 602 572 1.23      
9 A 450 427 388.16      

Unscaled Zero Point Vibrational Energy (zpe) 7232.2 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6871.3 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/6-31G
ABC
2.52313 0.40350 0.34787

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.164 0.230 0.000
N2 -0.136 -0.532 0.000
N3 1.046 0.157 -0.000
H4 1.050 1.174 0.000
H5 1.890 -0.394 0.000

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.27902.21102.40643.1170
N21.27901.36872.07822.0313
N32.21101.36871.01741.0081
H42.40642.07821.01741.7796
H53.11702.03131.00811.7796

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.198 N2 N3 H4 120.430
N2 N3 H5 116.626 H4 N3 H5 122.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability