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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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/TZVP
 hartrees
Energy at 0K-169.738940
Energy at 298.15K 
HF Energy-169.549994
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/TZVP
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' 3833 3833 90.51      
2 A' 3268 3268 3.25      
3 A' 3135 3135 4.64      
4 A' 1700 1700 4.21      
5 A' 1467 1467 10.57      
6 A' 1354 1354 89.06      
7 A' 1193 1193 7.87      
8 A' 909 909 120.65      
9 A' 536 536 6.04      
10 A" 980 980 38.94      
11 A" 801 801 6.25      
12 A" 420 420 146.71      

Unscaled Zero Point Vibrational Energy (zpe) 9798.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9798.0 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/TZVP
ABC
2.29612 0.39476 0.33685

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is Cs

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