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 NH2OH (hydroxylamine)

using model chemistry: CCSD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-31+G**
 hartrees
Energy at 0K-131.386783
Energy at 298.15K 
HF Energy-130.997163
Nuclear repulsion energy39.151989
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 CCSD/6-31+G**
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' 3894 3636 42.52      
2 A' 3520 3287 1.68      
3 A' 1709 1596 23.93      
4 A' 1426 1331 26.43      
5 A' 1179 1101 136.33      
6 A' 956 893 11.49      
7 A" 3617 3378 1.39      
8 A" 1349 1259 0.07      
9 A" 450 420 211.88      

Unscaled Zero Point Vibrational Energy (zpe) 9048.9 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 8449.8 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 CCSD/6-31+G**
ABC
6.39634 0.84301 0.84181

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.709 0.000
O2 -0.010 -0.739 0.000
H3 -0.952 -0.946 0.000
H4 0.553 0.947 0.813
H5 0.553 0.947 -0.813

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44831.90451.01741.0174
O21.44830.96381.95511.9551
H31.90450.96382.55172.5517
H41.01741.95512.55171.6258
H51.01741.95512.55171.6258

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.425 O2 N1 H4 103.535
O2 N1 H5 103.535 H4 N1 H5 106.070
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability