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

using model chemistry: CCSD(T)/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)/cc-pVDZ
 hartrees
Energy at 0K-153.949606
Energy at 298.15K-153.954639
HF Energy-153.448256
Nuclear repulsion energy76.915751
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)/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 3260 3191        
2 A 3161 3094        
3 A 3107 3041        
4 A 3090 3025        
5 A 3017 2953        
6 A 1496 1464        
7 A 1495 1463        
8 A 1479 1448        
9 A 1451 1420        
10 A 1287 1260        
11 A 1256 1229        
12 A 1170 1145        
13 A 1132 1108        
14 A 985 964        
15 A 703 688        
16 A 440 430        
17 A 309 302        
18 A 183 179        

Unscaled Zero Point Vibrational Energy (zpe) 14509.8 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 14202.2 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)/cc-pVDZ
ABC
1.50918 0.35878 0.30912

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.090 -0.560 -0.044
C2 -1.129 0.173 0.015
C3 1.195 0.236 0.082
H4 -1.949 -0.553 -0.116
H5 -1.240 0.684 0.992
H6 -1.178 0.931 -0.795
H7 2.134 -0.316 -0.038
H8 1.119 1.278 -0.270

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42401.36702.03992.09572.09562.05862.1178
C21.42402.32611.10231.10831.11003.30052.5213
C31.36702.32613.24672.63842.62291.09571.1023
H42.03991.10233.24671.80531.80444.09043.5755
H52.09571.10832.63841.80531.80513.66732.7410
H62.09561.11002.62291.80441.80513.61872.3812
H72.05863.30051.09574.09043.66733.61871.9035
H82.11782.52131.10233.57552.74102.38121.9035

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 107.008 O1 C2 H5 111.092
O1 C2 H6 110.972 O1 C3 H7 112.957
O1 C3 H8 117.705 C2 O1 C3 112.883
H4 C2 H5 109.510 H4 C2 H6 109.300
H5 C2 H6 108.923 H7 C3 H8 119.990
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability