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

using model chemistry: ROMP2/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 ROMP2/cc-pVDZ
 hartrees
Energy at 0K-153.898716
Energy at 298.15K-153.903753
HF Energy-153.444864
Nuclear repulsion energy77.186130
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 ROMP2/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 3321 3321        
2 A 3214 3214        
3 A 3156 3156        
4 A 3145 3145        
5 A 3059 3059        
6 A 1512 1512        
7 A 1506 1506        
8 A 1491 1491        
9 A 1464 1464        
10 A 1306 1306        
11 A 1265 1265        
12 A 1181 1181        
13 A 1146 1146        
14 A 999 999        
15 A 682 682        
16 A 440 440        
17 A 313 313        
18 A 183 183        

Unscaled Zero Point Vibrational Energy (zpe) 14690.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14690.8 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 ROMP2/cc-pVDZ
ABC
1.52206 0.36105 0.31109

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.091 -0.557 -0.044
C2 -1.126 0.172 0.015
C3 1.190 0.235 0.078
H4 -1.941 -0.552 -0.121
H5 -1.242 0.677 0.991
H6 -1.174 0.930 -0.789
H7 2.128 -0.313 -0.030
H8 1.115 1.276 -0.262

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42081.36012.03402.09092.09022.05112.1105
C21.42082.31861.09851.10441.10613.29062.5134
C31.36012.31863.23512.63562.61291.09121.0979
H42.03401.09853.23511.79831.79774.07703.5635
H52.09091.10442.63561.79831.79863.65812.7356
H62.09021.10612.61291.79771.79863.60892.3738
H72.05113.29061.09124.07703.65813.60891.8987
H82.11052.51341.09793.56352.73562.37381.8987

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 106.990 O1 C2 H5 111.176
O1 C2 H6 111.017 O1 C3 H7 113.138
O1 C3 H8 117.929 C2 O1 C3 112.961
H4 C2 H5 109.442 H4 C2 H6 109.259
H5 C2 H6 108.917 H7 C3 H8 120.292
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability