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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: QCISD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-169.358874
Energy at 298.15K-169.362751
HF Energy-168.836329
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 QCISD(T)=FULL/6-31G*
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' 3731 3731        
2 A' 3266 3266        
3 A' 3144 3144        
4 A' 1696 1696        
5 A' 1474 1474        
6 A' 1368 1368        
7 A' 1197 1197        
8 A' 910 910        
9 A' 529 529        
10 A" 948 948        
11 A" 787 787        
12 A" 411 411        

Unscaled Zero Point Vibrational Energy (zpe) 9730.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9730.4 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 QCISD(T)=FULL/6-31G*
ABC
2.19891 0.39246 0.33302

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.143 -0.034 0.000
N2 0.000 0.554 0.000
O3 -1.037 -0.413 0.000
H4 1.250 -1.121 0.000
H5 2.021 0.607 0.000
H6 -1.835 0.146 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28582.21291.09181.08702.9839
N21.28581.41792.08992.02141.8800
O32.21291.41792.39383.22340.9744
H41.09182.08992.39381.89243.3349
H51.08702.02143.22341.89243.8833
H62.98391.88000.97443.33493.8833

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.761 N2 C1 H4 122.831
N2 C1 H5 116.592 N2 O3 H6 101.993
H4 C1 H5 120.577
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability