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

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-153.993605
Energy at 298.15K-153.998662
HF Energy-153.479791
Nuclear repulsion energy77.359381
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 QCISD/6-311G**
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 3270 3119 19.51      
2 A 3166 3021 24.50      
3 A 3121 2978 25.14      
4 A 3098 2956 52.32      
5 A 3033 2894 47.95      
6 A 1530 1459 10.33      
7 A 1524 1454 3.51      
8 A 1510 1440 5.98      
9 A 1485 1417 7.25      
10 A 1306 1246 133.22      
11 A 1279 1221 36.91      
12 A 1196 1141 3.29      
13 A 1155 1102 5.80      
14 A 998 952 28.32      
15 A 722 689 32.37      
16 A 444 424 3.05      
17 A 306 292 8.91      
18 A 183 174 1.56      

Unscaled Zero Point Vibrational Energy (zpe) 14663.1 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 13990.1 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 QCISD/6-311G**
ABC
1.53747 0.36124 0.31186

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.090 -0.554 -0.046
C2 -1.127 0.173 0.016
C3 1.192 0.234 0.081
H4 -1.934 -0.550 -0.116
H5 -1.234 0.672 0.987
H6 -1.173 0.923 -0.786
H7 2.119 -0.316 -0.031
H8 1.119 1.263 -0.273

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41861.36072.02532.07902.07962.04342.1000
C21.41862.32071.09151.09731.09903.28332.5130
C31.36072.32073.22902.62632.61151.08411.0902
H42.02531.09153.22901.78921.78834.06123.5540
H52.07901.09732.62631.78921.79113.64112.7332
H62.07961.09902.61151.78831.79113.59812.3731
H72.04343.28331.08414.06123.64113.59811.8847
H82.10002.51301.09023.55402.73322.37311.8847

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 106.857 O1 C2 H5 110.804
O1 C2 H6 110.748 O1 C3 H7 112.916
O1 C3 H8 117.501 C2 O1 C3 113.216
H4 C2 H5 109.658 H4 C2 H6 109.456
H5 C2 H6 109.280 H7 C3 H8 120.184
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability