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

using model chemistry: MP2=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-154.126016
Energy at 298.15K-154.130979
HF Energy-153.501927
Nuclear repulsion energy77.806859
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 MP2=FULL/aug-cc-pVTZ
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 3322 3161 6.06      
2 A 3197 3042 13.46      
3 A 3192 3036 20.16      
4 A 3136 2983 30.94      
5 A 3071 2921 46.83      
6 A 1536 1461 17.70      
7 A 1528 1454 10.73      
8 A 1521 1447 1.84      
9 A 1480 1408 0.99      
10 A 1308 1244 180.30      
11 A 1271 1210 26.88      
12 A 1194 1136 2.16      
13 A 1157 1101 6.63      
14 A 986 938 33.30      
15 A 599 570 46.77      
16 A 439 418 3.65      
17 A 305 290 5.53      
18 A 163 156 1.96      

Unscaled Zero Point Vibrational Energy (zpe) 14702.1 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 13987.6 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 MP2=FULL/aug-cc-pVTZ
ABC
1.56401 0.36443 0.31436

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.091 -0.552 -0.043
C2 -1.122 0.172 0.015
C3 1.184 0.232 0.074
H4 -1.921 -0.541 -0.145
H5 -1.238 0.644 0.989
H6 -1.149 0.935 -0.763
H7 2.108 -0.306 -0.020
H8 1.105 1.257 -0.254

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41401.35032.01482.06412.06482.03192.0850
C21.41402.30791.08271.08801.08973.26562.4926
C31.35032.30793.20752.62122.57581.07341.0795
H42.01481.08273.20751.77701.77604.03783.5222
H52.06411.08802.62121.77701.77763.62142.7223
H62.06481.08972.57581.77601.77763.56292.3331
H72.03193.26561.07344.03783.62143.56291.8721
H82.08502.49261.07953.52222.72232.33311.8721

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 106.853 O1 C2 H5 110.498
O1 C2 H6 110.444 O1 C3 H7 113.437
O1 C3 H8 117.776 C2 O1 C3 113.188
H4 C2 H5 109.897 H4 C2 H6 109.684
H5 C2 H6 109.432 H7 C3 H8 120.817
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability