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All results from a given calculation for CH2NOH (formaldoxime)

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

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/6-31+G**
 hartrees
Energy at 0K-169.403205
Energy at 298.15K-169.407061
HF Energy-168.853720
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/6-31+G**
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' 3858 3858        
2 A' 3315 3315        
3 A' 3181 3181        
4 A' 1692 1692        
5 A' 1469 1469        
6 A' 1350 1350        
7 A' 1188 1188        
8 A' 895 895        
9 A' 529 529        
10 A" 957 957        
11 A" 781 781        
12 A" 384 384        

Unscaled Zero Point Vibrational Energy (zpe) 9799.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9799.1 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/6-31+G**
ABC
2.20545 0.39176 0.33267

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.145 -0.031 0.000
N2 0.000 0.555 0.000
O3 -1.037 -0.416 0.000
H4 1.249 -1.112 0.000
H5 2.013 0.613 0.000
H6 -1.835 0.129 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28612.21611.08571.08042.9840
N21.28611.42072.08232.01381.8833
O32.21611.42072.38953.21900.9662
H41.08572.08232.38951.88593.3239
H51.08042.01383.21901.88593.8779
H62.98401.88330.96623.32393.8779

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.812 N2 C1 H4 122.565
N2 C1 H5 116.367 N2 O3 H6 102.512
H4 C1 H5 121.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability