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: CID/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 CID/6-31G*
 hartrees
Energy at 0K-153.836117
Energy at 298.15K-153.841190
HF Energy-153.436572
Nuclear repulsion energy77.511715
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 CID/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 3363 3107 22.76      
2 A 3259 3010 24.03      
3 A 3214 2969 25.64      
4 A 3197 2953 49.89      
5 A 3125 2887 43.14      
6 A 1589 1467 9.99      
7 A 1580 1459 6.47      
8 A 1576 1455 3.07      
9 A 1535 1418 9.93      
10 A 1351 1248 177.60      
11 A 1318 1217 26.24      
12 A 1232 1138 2.26      
13 A 1189 1099 7.90      
14 A 1030 951 29.59      
15 A 780 720 28.29      
16 A 448 414 4.32      
17 A 297 274 12.05      
18 A 183 169 1.89      

Unscaled Zero Point Vibrational Energy (zpe) 15131.1 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 13976.6 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 CID/6-31G*
ABC
1.57205 0.35915 0.31181

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.088 -0.543 -0.053
C2 -1.130 0.171 0.019
C3 1.196 0.230 0.084
H4 -1.927 -0.550 -0.147
H5 -1.254 0.633 1.000
H6 -1.175 0.944 -0.752
H7 2.113 -0.332 -0.002
H8 1.150 1.245 -0.297

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41391.35792.01702.07242.07282.03662.0945
C21.41392.32761.08671.09171.09353.28212.5407
C31.35792.32763.22672.64652.61291.07931.0852
H42.01701.08673.22671.77991.77904.04823.5654
H52.07241.09172.64651.77991.78153.64342.7995
H62.07281.09352.61291.77901.78153.60552.3878
H72.03663.28211.07934.04823.64343.60551.8714
H82.09452.54071.08523.56542.79952.38781.8714

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 106.795 O1 C2 H5 110.954
O1 C2 H6 110.871 O1 C3 H7 112.868
O1 C3 H8 117.595 C2 O1 C3 114.211
H4 C2 H5 109.588 H4 C2 H6 109.365
H5 C2 H6 109.227 H7 C3 H8 119.665
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability