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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-153.682212
Energy at 298.15K-153.687100
HF Energy-153.366147
Nuclear repulsion energy75.367448
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 CCD/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 3274 3141 22.26      
2 A 3153 3025 20.97      
3 A 3113 2987 21.68      
4 A 3085 2960 49.56      
5 A 3014 2891 35.12      
6 A 1554 1491 7.65      
7 A 1541 1478 6.32      
8 A 1518 1457 2.83      
9 A 1484 1424 7.53      
10 A 1249 1198 22.07      
11 A 1221 1172 123.20      
12 A 1168 1120 2.35      
13 A 1114 1068 18.47      
14 A 906 870 19.03      
15 A 681 653 32.62      
16 A 417 400 5.58      
17 A 273 262 13.30      
18 A 159 152 2.70      

Unscaled Zero Point Vibrational Energy (zpe) 14460.5 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 13874.8 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 CCD/6-31G
ABC
1.52212 0.33408 0.29113

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.091 -0.552 -0.052
C2 -1.179 0.177 0.020
C3 1.244 0.235 0.077
H4 -1.959 -0.569 -0.173
H5 -1.315 0.621 1.019
H6 -1.216 0.969 -0.748
H7 2.160 -0.347 0.017
H8 1.208 1.269 -0.281

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.46681.40202.05362.12132.12312.08012.1485
C21.46682.42471.09581.10141.10363.38042.6423
C31.40202.42473.31152.75422.69611.08731.0942
H42.05361.09583.31151.80241.80204.12913.6628
H52.12131.10142.75421.80241.80333.74402.9112
H62.12311.10362.69611.80201.80333.70342.4864
H72.08013.38041.08734.12913.74403.70341.8994
H82.14852.64231.09423.66282.91122.48641.8994

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 105.612 O1 C2 H5 110.569
O1 C2 H6 110.584 O1 C3 H7 112.751
O1 C3 H8 118.270 C2 O1 C3 115.368
H4 C2 H5 110.233 H4 C2 H6 110.039
H5 C2 H6 109.739 H7 C3 H8 121.073
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability