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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-153.887514
Energy at 298.15K-153.892554
HF Energy-153.435566
Nuclear repulsion energy77.019734
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 3282 3125 23.77      
2 A 3180 3029 23.76      
3 A 3135 2985 24.55      
4 A 3116 2968 49.09      
5 A 3047 2902 42.74      
6 A 1551 1477 9.13      
7 A 1539 1465 6.41      
8 A 1533 1460 0.81      
9 A 1495 1423 8.23      
10 A 1305 1243 128.82      
11 A 1280 1219 33.63      
12 A 1196 1139 1.82      
13 A 1157 1102 6.12      
14 A 990 943 27.80      
15 A 756 720 31.14      
16 A 442 421 3.94      
17 A 302 288 11.15      
18 A 181 173 1.75      

Unscaled Zero Point Vibrational Energy (zpe) 14743.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 14040.4 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
1.53603 0.35628 0.30841

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 -0.552 -0.051
C2 -1.136 0.173 0.018
C3 1.200 0.235 0.085
H4 -1.938 -0.550 -0.146
H5 -1.255 0.644 1.003
H6 -1.174 0.948 -0.762
H7 2.123 -0.328 -0.015
H8 1.144 1.256 -0.295

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42501.36862.02912.08482.08602.04712.1078
C21.42502.33791.09281.09781.09983.29752.5430
C31.36862.33793.24332.65312.62011.08541.0914
H42.02911.09283.24331.79221.79094.06953.5753
H52.08481.09782.65311.79221.79233.65972.7954
H62.08601.09982.62011.79091.79233.61372.3845
H72.04713.29751.08544.06953.65973.61371.8833
H82.10782.54301.09143.57532.79542.38451.8833

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 106.647 O1 C2 H5 110.788
O1 C2 H6 110.764 O1 C3 H7 112.547
O1 C3 H8 117.476 C2 O1 C3 113.603
H4 C2 H5 109.791 H4 C2 H6 109.529
H5 C2 H6 109.285 H7 C3 H8 119.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability