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

using model chemistry: CID/6-311G*

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/6-311G*
 hartrees
Energy at 0K-153.897675
Energy at 298.15K-153.902762
HF Energy-153.472068
Nuclear repulsion energy77.797724
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/6-311G*
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 3339 3102 20.77      
2 A 3238 3008 25.79      
3 A 3188 2962 27.74      
4 A 3172 2947 54.50      
5 A 3103 2883 48.58      
6 A 1575 1463 12.35      
7 A 1571 1459 7.57      
8 A 1561 1450 7.27      
9 A 1527 1418 5.93      
10 A 1352 1256 180.87      
11 A 1319 1226 29.49      
12 A 1232 1145 2.53      
13 A 1190 1105 9.27      
14 A 1034 961 31.83      
15 A 751 698 34.30      
16 A 452 420 3.82      
17 A 300 279 11.57      
18 A 185 172 2.01      

Unscaled Zero Point Vibrational Energy (zpe) 15043.9 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 13977.3 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 CID/6-311G*
ABC
1.58181 0.36235 0.31440

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.088 -0.542 -0.051
C2 -1.125 0.169 0.018
C3 1.190 0.229 0.081
H4 -1.923 -0.551 -0.130
H5 -1.242 0.647 0.992
H6 -1.176 0.929 -0.764
H7 2.109 -0.328 -0.008
H8 1.138 1.248 -0.284

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40801.35062.01312.06602.06692.03232.0883
C21.40802.31651.08521.09071.09253.27222.5257
C31.35062.31653.21612.62962.60831.07861.0845
H42.01311.08523.21611.77721.77584.04013.5546
H52.06601.09072.62961.77721.77993.62992.7664
H62.06691.09252.60831.77581.77993.59802.3849
H72.03233.27221.07864.04013.62993.59801.8723
H82.08832.52571.08453.55462.76642.38491.8723

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 106.983 O1 C2 H5 110.916
O1 C2 H6 110.881 O1 C3 H7 113.093
O1 C3 H8 117.687 C2 O1 C3 114.211
H4 C2 H5 109.521 H4 C2 H6 109.266
H5 C2 H6 109.232 H7 C3 H8 119.896
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability