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All results from a given calculation for CH3OCH2 (methoxymethyl radical)

using model chemistry: HF/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at HF/SDD
 hartrees
Energy at 0K-153.399086
Energy at 298.15K-153.404021
HF Energy-153.399086
Nuclear repulsion energy76.491185
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/SDD
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 3462 3117 29.62      
2 A 3355 3021 42.01      
3 A 3295 2967 46.79      
4 A 3286 2959 83.06      
5 A 3206 2887 68.78      
6 A 1652 1488 11.76      
7 A 1646 1483 9.98      
8 A 1621 1459 1.32      
9 A 1574 1418 7.99      
10 A 1351 1216 111.37      
11 A 1328 1196 123.29      
12 A 1265 1139 3.14      
13 A 1195 1076 25.17      
14 A 987 889 35.06      
15 A 687 618 40.02      
16 A 420 378 7.43      
17 A 255 230 15.91      
18 A 164 148 3.41      

Unscaled Zero Point Vibrational Energy (zpe) 15374.9 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 13843.5 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/SDD
ABC
1.64477 0.33699 0.29711

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.084 -0.521 -0.058
C2 -1.172 0.167 0.023
C3 1.243 0.220 0.073
H4 -1.936 -0.567 -0.168
H5 -1.310 0.593 1.009
H6 -1.228 0.953 -0.724
H7 2.135 -0.372 0.053
H8 1.239 1.238 -0.280

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43451.38132.02402.07992.08252.05882.1157
C21.43452.41531.07731.08341.08533.35022.6547
C31.38132.41533.28372.74462.69711.07081.0779
H42.02401.07733.28371.76781.76684.08163.6539
H52.07991.08342.74461.76781.77193.70332.9284
H62.08251.08532.69711.76681.77193.69652.5219
H72.05883.35021.07084.08163.70333.69651.8726
H82.11572.65471.07793.65392.92842.52191.8726

picture of methoxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H4 106.512 O1 C2 H5 110.621
O1 C2 H6 110.714 O1 C3 H7 113.600
O1 C3 H8 118.192 C2 O1 C3 118.126
H4 C2 H5 109.801 H4 C2 H6 109.567
H5 C2 H6 109.578 H7 C3 H8 121.269
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.468      
2 C -0.299      
3 C -0.139      
4 H 0.207      
5 H 0.189      
6 H 0.175      
7 H 0.181      
8 H 0.154      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.687 1.794 -0.169 1.928
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.697 -0.061 -0.430
y -0.061 -20.261 -0.559
z -0.430 -0.559 -20.451
Traceless
 xyz
x 4.659 -0.061 -0.430
y -0.061 -2.187 -0.559
z -0.430 -0.559 -2.471
Polar
3z2-r2-4.943
x2-y24.564
xy-0.061
xz-0.430
yz-0.559


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.080 0.105 0.053
y 0.105 3.090 -0.093
z 0.053 -0.093 2.497


<r2> (average value of r2) Å2
<r2> 49.962
(<r2>)1/2 7.068