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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-153.942315
Energy at 298.15K-153.947351
HF Energy-153.450503
Nuclear repulsion energy77.424506
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 MP3=FULL/6-31+G**
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 3372 3141 13.96      
2 A 3258 3035 19.79      
3 A 3215 2995 26.48      
4 A 3194 2976 44.32      
5 A 3116 2903 50.08      
6 A 1563 1456 14.08      
7 A 1557 1450 5.63      
8 A 1548 1442 4.91      
9 A 1514 1411 6.65      
10 A 1325 1234 187.15      
11 A 1296 1208 30.04      
12 A 1207 1125 3.81      
13 A 1169 1089 7.74      
14 A 1004 935 30.92      
15 A 735 685 35.45      
16 A 443 412 3.93      
17 A 305 284 11.56      
18 A 167 156 2.38      

Unscaled Zero Point Vibrational Energy (zpe) 14994.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 13968.7 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 MP3=FULL/6-31+G**
ABC
1.56695 0.35826 0.31064

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.088 -0.541 -0.056
C2 -1.133 0.169 0.021
C3 1.198 0.229 0.081
H4 -1.928 -0.548 -0.150
H5 -1.257 0.624 1.004
H6 -1.180 0.949 -0.743
H7 2.116 -0.331 0.020
H8 1.157 1.244 -0.297

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41511.35702.01882.07142.07352.04022.0942
C21.41512.33251.08461.09031.09233.28782.5495
C31.35702.33253.22942.65272.61711.07731.0843
H42.01881.08463.22941.77661.77584.05403.5709
H52.07141.09032.65271.77661.77853.64182.8117
H62.07351.09232.61711.77581.77853.61712.3967
H72.04023.28781.07734.05403.64183.61711.8714
H82.09422.54951.08433.57092.81172.39671.8714

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 106.989 O1 C2 H5 110.872
O1 C2 H6 110.928 O1 C3 H7 113.383
O1 C3 H8 117.714 C2 O1 C3 114.567
H4 C2 H5 109.544 H4 C2 H6 109.325
H5 C2 H6 109.145 H7 C3 H8 119.935
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability