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

using model chemistry: CCSD(T)/aug-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)/aug-cc-pVDZ
 hartrees
Energy at 0K-153.986980
Energy at 298.15K-153.991919
HF Energy-153.458794
Nuclear repulsion energy76.593106
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)/aug-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 3257 3135        
2 A 3145 3027        
3 A 3102 2985        
4 A 3078 2963        
5 A 3004 2892        
6 A 1484 1428        
7 A 1476 1420        
8 A 1470 1415        
9 A 1435 1381        
10 A 1257 1209        
11 A 1234 1188        
12 A 1156 1112        
13 A 1116 1074        
14 A 950 914        
15 A 629 605        
16 A 435 418        
17 A 293 282        
18 A 167 161        

Unscaled Zero Point Vibrational Energy (zpe) 14343.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 13805.6 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)/aug-cc-pVDZ
ABC
1.50298 0.35458 0.30553

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.092 -0.562 -0.042
C2 -1.140 0.176 0.015
C3 1.203 0.236 0.074
H4 -1.953 -0.556 -0.113
H5 -1.240 0.685 0.992
H6 -1.179 0.925 -0.801
H7 2.144 -0.312 -0.026
H8 1.118 1.284 -0.248

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43721.37292.04552.09712.09772.06732.1222
C21.43722.34431.10061.10641.10783.32012.5290
C31.37292.34433.25842.64792.62841.09341.0992
H42.04551.10063.25841.80801.80644.10453.5818
H52.09711.10642.64791.80801.80963.67132.7305
H62.09771.10782.62841.80641.80963.62862.3892
H72.06733.32011.09344.10453.67133.62861.9098
H82.12222.52901.09923.58182.73052.38921.9098

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 106.665 O1 C2 H5 110.393
O1 C2 H6 110.359 O1 C3 H7 113.417
O1 C3 H8 117.858 C2 O1 C3 113.055
H4 C2 H5 110.002 H4 C2 H6 109.758
H5 C2 H6 109.623 H7 C3 H8 121.149
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability