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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-153.956450
Energy at 298.15K-153.961485
HF Energy-153.448422
Nuclear repulsion energy76.973043
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 CCSD(T)=FULL/cc-pVDZ
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 3266 3146        
2 A 3168 3051        
3 A 3113 2998        
4 A 3096 2983        
5 A 3023 2911        
6 A 1499 1443        
7 A 1497 1442        
8 A 1482 1427        
9 A 1454 1400        
10 A 1290 1243        
11 A 1258 1211        
12 A 1172 1128        
13 A 1134 1092        
14 A 987 950        
15 A 701 675        
16 A 440 424        
17 A 309 298        
18 A 184 177        

Unscaled Zero Point Vibrational Energy (zpe) 14534.8 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 13999.9 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 CCSD(T)=FULL/cc-pVDZ
ABC
1.51285 0.35915 0.30949

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.090 -0.559 -0.044
C2 -1.129 0.173 0.015
C3 1.194 0.235 0.081
H4 -1.947 -0.552 -0.116
H5 -1.240 0.684 0.991
H6 -1.177 0.930 -0.794
H7 2.133 -0.316 -0.037
H8 1.119 1.277 -0.268

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42291.36602.03852.09412.09402.05752.1164
C21.42292.32491.10131.10731.10903.29862.5202
C31.36602.32493.24482.63732.62181.09481.1013
H42.03851.10133.24481.80351.80264.08793.5736
H52.09411.10732.63731.80351.80333.66532.7391
H62.09401.10902.62181.80261.80333.61692.3813
H72.05753.29861.09484.08793.66533.61691.9020
H82.11642.52021.10133.57362.73912.38131.9020

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 107.035 O1 C2 H5 111.103
O1 C2 H6 110.984 O1 C3 H7 113.003
O1 C3 H8 117.738 C2 O1 C3 112.936
H4 C2 H5 109.492 H4 C2 H6 109.280
H5 C2 H6 108.909 H7 C3 H8 120.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability