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All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: MP2=FULL/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/cc-pVDZ
 hartrees
Energy at 0K-185.373810
Energy at 298.15K-185.377439
HF Energy-184.842941
Nuclear repulsion energy71.732667
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/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 3738 3553 63.83      
2 A 3512 3338 21.40      
3 A 1595 1516 76.42      
4 A 1581 1503 110.91      
5 A 1259 1196 93.15      
6 A 1113 1058 47.39      
7 A 702 667 12.17      
8 A 623 592 2.82      
9 A 362 344 272.74      

Unscaled Zero Point Vibrational Energy (zpe) 7242.6 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 6883.3 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/cc-pVDZ
ABC
2.62552 0.42745 0.36921

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.122 0.225 0.007
N2 -0.146 -0.515 0.004
N3 1.024 0.150 -0.060
H4 0.988 1.155 0.126
H5 1.837 -0.395 0.204

Atom - Atom Distances (Å)
  O1 N2 N3 H4 H5
O11.22482.14822.30923.0292
N21.22481.34702.02231.9959
N32.14821.34701.02261.0138
H42.30922.02231.02261.7690
H53.02921.99591.01381.7690

picture of Nitrosamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.204 N2 N3 H4 116.503
N2 N3 H5 114.707 H4 N3 H5 120.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability