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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-154.383878
Energy at 298.15K-154.388846
HF Energy-154.383878
Nuclear repulsion energy77.233743
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 TPSSh/6-31G(2df,p)
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 3238 3125 22.48      
2 A 3137 3027 23.34      
3 A 3085 2977 25.43      
4 A 3063 2956 53.69      
5 A 2999 2894 51.66      
6 A 1515 1462 10.58      
7 A 1502 1450 3.35      
8 A 1498 1446 2.80      
9 A 1460 1408 5.31      
10 A 1280 1235 108.09      
11 A 1254 1210 52.29      
12 A 1173 1132 1.74      
13 A 1138 1098 5.70      
14 A 966 932 29.12      
15 A 696 672 34.88      
16 A 416 401 3.23      
17 A 301 291 7.74      
18 A 167 162 1.39      

Unscaled Zero Point Vibrational Energy (zpe) 14443.6 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 13938.0 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 TPSSh/6-31G(2df,p)
ABC
1.55586 0.35736 0.30963

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.089 -0.540 -0.054
C2 -1.134 0.168 0.019
C3 1.199 0.229 0.083
H4 -1.934 -0.556 -0.153
H5 -1.266 0.630 1.006
H6 -1.186 0.953 -0.749
H7 2.120 -0.340 0.002
H8 1.160 1.253 -0.295

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41511.35762.02522.08032.08342.04112.1024
C21.41512.33521.09201.09761.09993.29312.5573
C31.35762.33523.23842.66292.62831.08491.0920
H42.02521.09203.23841.78731.78644.06193.5865
H52.08031.09762.66291.78731.78633.66202.8225
H62.08341.09992.62831.78641.78633.62842.4087
H72.04113.29311.08494.06193.66203.62841.8831
H82.10242.55731.09203.58652.82252.40871.8831

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 107.055 O1 C2 H5 111.144
O1 C2 H6 111.244 O1 C3 H7 112.887
O1 C3 H8 117.841 C2 O1 C3 114.726
H4 C2 H5 109.427 H4 C2 H6 109.172
H5 C2 H6 108.760 H7 C3 H8 119.772
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability