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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-168.850748
Energy at 298.15K-168.854773
HF Energy-168.850748
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 HF/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' 4195 3786 117.21      
2 A' 3412 3080 10.10      
3 A' 3297 2976 4.64      
4 A' 1935 1747 0.11      
5 A' 1590 1435 19.71      
6 A' 1494 1348 106.46      
7 A' 1309 1181 23.04      
8 A' 1076 971 114.53      
9 A' 580 524 8.50      
10 A" 1136 1025 34.11      
11 A" 878 792 1.06      
12 A" 407 367 172.11      

Unscaled Zero Point Vibrational Energy (zpe) 10653.6 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9616.0 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 HF/6-31G**
ABC
2.42955 0.40719 0.34874

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.122 -0.028 0.000
N2 0.000 0.522 0.000
O3 -1.019 -0.391 0.000
H4 1.242 -1.100 0.000
H5 1.984 0.612 0.000
H6 -1.805 0.130 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.24932.17101.07831.07422.9309
N21.24931.36782.04261.98611.8471
O32.17101.36782.36923.16590.9429
H41.07832.04262.36921.86603.2855
H51.07421.98613.16591.86603.8196
H62.93091.84710.94293.28553.8196

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 112.016 N2 C1 H4 122.524
N2 C1 H5 117.273 N2 O3 H6 104.631
H4 C1 H5 120.203
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.034      
2 N -0.117      
3 O -0.500      
4 H 0.141      
5 H 0.147      
6 H 0.363      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.402 -0.066 0.000 0.407
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.288 -1.652 0.000
y -1.652 -19.191 0.000
z 0.000 0.000 -18.732
Traceless
 xyz
x 7.674 -1.652 0.000
y -1.652 -4.181 0.000
z 0.000 0.000 -3.493
Polar
3z2-r2-6.986
x2-y27.904
xy-1.652
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.967 -0.220 0.000
y -0.220 2.697 0.000
z 0.000 0.000 1.439


<r2> (average value of r2) Å2
<r2> 39.569
(<r2>)1/2 6.290