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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-169.571446
Energy at 298.15K-169.566962
HF Energy-168.837899
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 CBS-Q
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' 4144 4144 97.69      
2 A' 3420 3420 9.44      
3 A' 3306 3306 4.68      
4 A' 1937 1937 0.33      
5 A' 1597 1597 34.86      
6 A' 1514 1514 92.55      
7 A' 1310 1310 21.19      
8 A' 1075 1075 115.19      
9 A' 580 580 9.04      
10 A" 1124 1124 32.14      
11 A" 879 879 1.10      
12 A" 416 416 193.57      

Unscaled Zero Point Vibrational Energy (zpe) 10650.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10650.3 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 CBS-Q
ABC
2.24925 0.39674 0.33726

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.120 -0.030 0.000
N2 0.000 0.523 0.000
O3 -1.017 -0.388 0.000
H4 1.238 -1.104 0.000
H5 1.986 0.610 0.000
H6 -1.809 0.121 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.24882.16641.08071.07682.9326
N21.24881.36522.04431.98791.8531
O32.16641.36522.36553.16430.9416
H41.08072.04432.36551.87023.2838
H51.07681.98793.16431.87023.8264
H62.93261.85310.94163.28383.8264

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 111.870 N2 C1 H4 122.538
N2 C1 H5 117.284 N2 O3 H6 105.423
H4 C1 H5 120.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability