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All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-169.615913
Energy at 298.15K-169.619907
HF Energy-168.971579
Nuclear repulsion energy70.758583
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)/6-311+G(3df,2p)
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' 3880 3829        
2 A' 3540 3493        
3 A' 3073 3033        
4 A' 1738 1715        
5 A' 1419 1400        
6 A' 1337 1320        
7 A' 1193 1178        
8 A' 1064 1050        
9 A' 611 603        
10 A" 1027 1014        
11 A" 831 820        
12 A" 402 396        

Unscaled Zero Point Vibrational Energy (zpe) 10057.2 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 9925.5 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)/6-311+G(3df,2p)
ABC
2.61562 0.37026 0.32435

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.378 0.000
O2 -1.006 -0.528 0.000
N3 1.200 -0.025 0.000
H4 -0.329 1.421 0.000
H5 -1.847 -0.066 0.000
H6 1.825 0.777 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.35391.26541.09401.89991.8684
O21.35392.26222.06410.96013.1176
N31.26542.26222.10393.04721.0171
H41.09402.06412.10392.12592.2480
H51.89990.96013.04722.12593.7681
H61.86843.11761.01712.24803.7681

picture of hydroxymethylimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 109.196 C1 N3 H6 109.407
O2 C1 N3 119.430 O2 C1 H4 114.545
N3 C1 H4 126.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability