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

using model chemistry: BLYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-154.304389
Energy at 298.15K-154.309299
HF Energy-154.304389
Nuclear repulsion energy76.439921
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 BLYP/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 3175 3151 25.62      
2 A 3067 3044 23.68      
3 A 3022 2999 26.80      
4 A 2984 2961 58.56      
5 A 2928 2906 58.73      
6 A 1475 1464 10.94      
7 A 1466 1455 2.02      
8 A 1457 1446 4.01      
9 A 1427 1416 6.58      
10 A 1237 1227 76.81      
11 A 1214 1204 54.64      
12 A 1135 1127 0.97      
13 A 1109 1100 6.27      
14 A 918 911 30.39      
15 A 638 633 37.16      
16 A 419 416 3.61      
17 A 300 298 7.26      
18 A 172 170 1.46      

Unscaled Zero Point Vibrational Energy (zpe) 14071.7 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 13963.3 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 BLYP/6-31G**
ABC
1.53616 0.34846 0.30229

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.093 -0.550 -0.043
C2 -1.150 0.171 0.014
C3 1.215 0.234 0.080
H4 -1.950 -0.563 -0.148
H5 -1.283 0.655 0.998
H6 -1.196 0.945 -0.775
H7 2.138 -0.335 -0.042
H8 1.157 1.274 -0.261

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43791.37462.04562.10472.10582.05652.1237
C21.43792.36661.09831.10471.10653.32692.5718
C31.37462.36663.27192.69492.65571.09081.0969
H42.04561.09833.27191.80051.79934.09573.6117
H52.10471.10472.69491.80051.79933.71052.8153
H62.10581.10652.65571.79931.79933.64592.4312
H72.05653.32691.09084.09573.71053.64591.8974
H82.12372.57181.09693.61172.81532.43121.8974

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 106.752 O1 C2 H5 111.067
O1 C2 H6 111.044 O1 C3 H7 112.546
O1 C3 H8 118.040 C2 O1 C3 114.571
H4 C2 H5 109.629 H4 C2 H6 109.391
H5 C2 H6 108.923 H7 C3 H8 120.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.367      
2 C -0.058      
3 C -0.040      
4 H 0.110      
5 H 0.104      
6 H 0.095      
7 H 0.086      
8 H 0.070      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.912 0.914 -0.311 1.328
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.785 -0.198 -0.529
y -0.198 -19.534 -0.320
z -0.529 -0.320 -20.116
Traceless
 xyz
x 3.040 -0.198 -0.529
y -0.198 -1.084 -0.320
z -0.529 -0.320 -1.956
Polar
3z2-r2-3.912
x2-y22.749
xy-0.198
xz-0.529
yz-0.320


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.224 0.094 0.006
y 0.094 3.661 -0.116
z 0.006 -0.116 2.869


<r2> (average value of r2) Å2
<r2> 49.445
(<r2>)1/2 7.032