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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CCSD(T)/cc-pVTZ

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(T)/cc-pVTZ
 hartrees
Energy at 0K-169.562796
Energy at 298.15K-169.566704
HF Energy-168.909667
Nuclear repulsion energy 
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)/cc-pVTZ
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' 3848 3751        
2 A' 3254 3172        
3 A' 3123 3044        
4 A' 1684 1641        
5 A' 1459 1422        
6 A' 1354 1320        
7 A' 1183 1153        
8 A' 922 899        
9 A' 528 515        
10 A" 969 945        
11 A" 792 772        
12 A" 414 404        

Unscaled Zero Point Vibrational Energy (zpe) 9764.7 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 9518.7 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)/cc-pVTZ
ABC
2.25226 0.39632 0.33702

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.139 -0.035 0.000
N2 0.000 0.546 0.000
O3 -1.033 -0.407 0.000
H4 1.241 -1.116 0.000
H5 2.007 0.609 0.000
H6 -1.817 0.150 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27832.20391.08651.08082.9618
N21.27831.40522.07452.00831.8595
O32.20391.40522.38283.20560.9614
H41.08652.07452.38281.88763.3102
H51.08082.00833.20561.88763.8517
H62.96181.85950.96143.31023.8517

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.333 N2 C1 H4 122.406
N2 C1 H5 116.455 N2 O3 H6 101.938
H4 C1 H5 121.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability