return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

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 C1 2A
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-153.368880
Energy at 298.15K-153.373840
HF Energy-153.368880
Nuclear repulsion energy76.726574
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 3452 3117 25.09      
2 A 3336 3012 26.82      
3 A 3289 2970 26.45      
4 A 3264 2947 62.80      
5 A 3194 2884 44.15      
6 A 1665 1503 9.14      
7 A 1656 1496 7.71      
8 A 1637 1478 1.40      
9 A 1589 1435 11.49      
10 A 1356 1225 73.90      
11 A 1332 1203 136.83      
12 A 1273 1149 3.41      
13 A 1200 1084 28.30      
14 A 992 896 29.72      
15 A 706 638 29.11      
16 A 425 384 7.15      
17 A 255 230 15.71      
18 A 167 150 3.27      

Unscaled Zero Point Vibrational Energy (zpe) 15394.2 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 13899.4 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
1.65628 0.33911 0.29907

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.084 -0.518 -0.057
C2 -1.168 0.166 0.022
C3 1.239 0.219 0.074
H4 -1.930 -0.570 -0.168
H5 -1.309 0.594 1.006
H6 -1.225 0.950 -0.724
H7 2.127 -0.374 0.043
H8 1.235 1.234 -0.280

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42901.37602.01802.07582.07742.05062.1082
C21.42902.40731.07651.08221.08403.33902.6464
C31.37602.40733.27432.73832.69101.06891.0754
H42.01801.07653.27431.76591.76534.06763.6445
H52.07581.08222.73831.76591.76863.69752.9214
H62.07741.08402.69101.76531.76863.68522.5156
H72.05063.33901.06894.06763.69753.68521.8676
H82.10822.64641.07543.64452.92142.51561.8676

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 106.458 O1 C2 H5 110.749
O1 C2 H6 110.762 O1 C3 H7 113.417
O1 C3 H8 118.121 C2 O1 C3 118.228
H4 C2 H5 109.781 H4 C2 H6 109.587
H5 C2 H6 109.459 H7 C3 H8 121.144
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 O -0.685      
2 C -0.114      
3 C 0.015      
4 H 0.185      
5 H 0.158      
6 H 0.147      
7 H 0.163      
8 H 0.130      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.621 1.745 -0.115 1.856
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.472 -0.037 -0.373
y -0.037 -20.256 -0.444
z -0.373 -0.444 -20.296
Traceless
 xyz
x 4.805 -0.037 -0.373
y -0.037 -2.372 -0.444
z -0.373 -0.444 -2.433
Polar
3z2-r2-4.865
x2-y24.784
xy-0.037
xz-0.373
yz-0.444


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.243 0.075 0.018
y 0.075 3.211 -0.144
z 0.018 -0.144 2.455


<r2> (average value of r2) Å2
<r2> 49.648
(<r2>)1/2 7.046