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

using model chemistry: MP2/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/aug-cc-pVTZ
 hartrees
Energy at 0K-154.074807
Energy at 298.15K-154.079783
HF Energy-153.501654
Nuclear repulsion energy77.545849
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/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 3326 3170 6.73      
2 A 3199 3048 12.72      
3 A 3166 3017 21.90      
4 A 3136 2989 31.64      
5 A 3056 2912 46.00      
6 A 1527 1455 16.41      
7 A 1517 1445 10.39      
8 A 1511 1440 1.75      
9 A 1472 1403 1.65      
10 A 1297 1236 176.75      
11 A 1263 1204 29.87      
12 A 1183 1128 2.31      
13 A 1148 1094 6.73      
14 A 978 932 32.93      
15 A 618 589 43.72      
16 A 437 416 3.57      
17 A 308 294 6.13      
18 A 168 160 1.88      

Unscaled Zero Point Vibrational Energy (zpe) 14655.3 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 13965.1 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/aug-cc-pVTZ
ABC
1.55101 0.36212 0.31234

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.093 -0.554 -0.039
C2 -1.129 0.172 0.014
C3 1.190 0.232 0.069
H4 -1.929 -0.545 -0.140
H5 -1.245 0.653 0.986
H6 -1.157 0.929 -0.773
H7 2.118 -0.304 -0.023
H8 1.105 1.268 -0.231

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42271.35402.02442.07252.07312.04092.0930
C21.42272.32091.08511.09041.09183.28282.5005
C31.35402.32093.22112.63552.58851.07621.0821
H42.02441.08513.22111.78081.78004.05613.5353
H52.07251.09042.63551.78081.78253.63932.7166
H62.07311.09182.58851.78001.78253.57892.3499
H72.04093.28281.07624.05613.63933.57891.8827
H82.09302.50051.08213.53532.71662.34991.8827

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 106.884 O1 C2 H5 110.414
O1 C2 H6 110.381 O1 C3 H7 113.749
O1 C3 H8 118.023 C2 O1 C3 113.388
H4 C2 H5 109.879 H4 C2 H6 109.707
H5 C2 H6 109.541 H7 C3 H8 121.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability