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

using model chemistry: QCISD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-153.928991
Energy at 298.15K-153.934043
HF Energy-153.444471
Nuclear repulsion energy77.201624
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/6-31G**
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 3328 3133 24.54      
2 A 3223 3034 25.78      
3 A 3176 2990 25.59      
4 A 3158 2973 52.34      
5 A 3085 2904 46.42      
6 A 1563 1472 7.87      
7 A 1549 1458 5.19      
8 A 1546 1455 1.03      
9 A 1506 1418 12.56      
10 A 1309 1232 125.17      
11 A 1286 1210 41.03      
12 A 1202 1131 2.67      
13 A 1161 1093 5.59      
14 A 994 935 27.04      
15 A 760 715 27.05      
16 A 441 415 3.45      
17 A 302 285 9.92      
18 A 180 169 1.60      

Unscaled Zero Point Vibrational Energy (zpe) 14883.5 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 14011.3 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/6-31G**
ABC
1.54070 0.35805 0.30957

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.089 -0.554 -0.047
C2 -1.133 0.174 0.017
C3 1.199 0.235 0.084
H4 -1.934 -0.546 -0.132
H5 -1.248 0.656 0.990
H6 -1.174 0.934 -0.769
H7 2.118 -0.320 -0.026
H8 1.135 1.253 -0.286

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42341.36772.02432.07972.08002.04282.1018
C21.42342.33351.08681.09211.09383.28872.5306
C31.36772.33353.23542.64222.61601.07961.0855
H42.02431.08683.23541.78211.78134.05953.5611
H52.07971.09212.64221.78211.78163.64872.7680
H62.08001.09382.61601.78131.78163.59982.3806
H72.04283.28871.07964.05953.64873.59981.8731
H82.10182.53061.08553.56112.76802.38061.8731

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 106.724 O1 C2 H5 110.850
O1 C2 H6 110.766 O1 C3 H7 112.645
O1 C3 H8 117.450 C2 O1 C3 113.435
H4 C2 H5 109.744 H4 C2 H6 109.541
H5 C2 H6 109.182 H7 C3 H8 119.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability