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All results from a given calculation for HOCHNH (hydroxymethylimine)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS H all up 1A'
Energy calculated at CCSD(T)/6-31+G**
 hartrees
Energy at 0K-169.441368
Energy at 298.15K-169.445306
HF Energy-168.913922
Nuclear repulsion energy70.316173
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(T)/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' 3881 3724        
2 A' 3562 3419        
3 A' 3120 2994        
4 A' 1750 1679        
5 A' 1447 1388        
6 A' 1343 1289        
7 A' 1200 1152        
8 A' 1068 1025        
9 A' 605 580        
10 A" 1024 983        
11 A" 827 794        
12 A" 356 342        

Unscaled Zero Point Vibrational Energy (zpe) 10091.8 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 9684.1 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 CCSD(T)/6-31+G**
ABC
2.57680 0.36563 0.32020

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.383 0.000
O2 -1.011 -0.534 0.000
N3 1.207 -0.023 0.000
H4 -0.331 1.426 0.000
H5 -1.860 -0.074 0.000
H6 1.830 0.784 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.36521.27411.09361.91511.8734
O21.36522.27692.07410.96513.1321
N31.27412.27692.11323.06771.0193
H41.09362.07412.11322.14132.2542
H51.91510.96513.06772.14133.7882
H61.87343.13211.01932.25423.7882

picture of hydroxymethylimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 109.330 C1 N3 H6 109.040
O2 C1 N3 119.200 O2 C1 H4 114.584
N3 C1 H4 126.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability