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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-169.722724
Energy at 298.15K 
HF Energy-169.533736
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 B2PLYP=FULLultrafine/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3870 3870 97.12      
2 A' 3260 3260 4.75      
3 A' 3126 3126 5.86      
4 A' 1699 1699 3.03      
5 A' 1461 1461 17.58      
6 A' 1362 1362 84.80      
7 A' 1190 1190 11.53      
8 A' 936 936 114.87      
9 A' 537 537 5.99      
10 A" 971 971 35.80      
11 A" 806 806 6.20      
12 A" 432 432 138.52      

Unscaled Zero Point Vibrational Energy (zpe) 9825.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9825.3 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 B2PLYP=FULLultrafine/6-311G**
ABC
2.30254 0.39641 0.33819

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.139 -0.033 0.000
N2 0.000 0.537 0.000
O3 -1.034 -0.402 0.000
H4 1.252 -1.114 0.000
H5 2.003 0.618 0.000
H6 -1.817 0.153 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27302.20351.08771.08172.9612
N21.27301.39672.07232.00441.8569
O32.20351.39672.39423.20330.9603
H41.08772.07232.39421.88793.3205
H51.08172.00443.20331.88793.8477
H62.96121.85690.96033.32053.8477

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 111.163 N2 C1 H4 122.571
N2 C1 H5 116.458 N2 O3 H6 102.373
H4 C1 H5 120.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability