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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-169.119861
Energy at 298.15K-169.123627
HF Energy-168.790374
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 MP2/LANL2DZ
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' 3643 3509 43.33      
2 A' 3282 3161 6.86      
3 A' 3137 3021 6.42      
4 A' 1580 1522 7.54      
5 A' 1441 1387 4.96      
6 A' 1276 1229 85.26      
7 A' 1152 1109 6.36      
8 A' 781 752 69.47      
9 A' 481 463 11.35      
10 A" 966 930 67.44      
11 A" 773 745 3.23      
12 A" 387 372 209.25      

Unscaled Zero Point Vibrational Energy (zpe) 9449.4 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 9100.7 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 MP2/LANL2DZ
ABC
2.04157 0.36584 0.31024

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.180 -0.001 0.000
N2 0.000 0.585 0.000
O3 -1.066 -0.467 0.000
H4 1.309 -1.089 0.000
H5 2.042 0.667 0.000
H6 -1.899 0.063 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.31762.29391.09511.09103.0794
N21.31761.49812.12482.04381.9694
O32.29391.49812.45503.30890.9870
H41.09512.12482.45501.90303.4081
H51.09102.04383.30891.90303.9871
H63.07941.96940.98703.40813.9871

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 108.948 N2 C1 H4 123.187
N2 C1 H5 115.783 N2 O3 H6 102.901
H4 C1 H5 121.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability