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

using model chemistry: QCISD(T)/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(T)/6-31G*
 hartrees
Energy at 0K-153.897811
Energy at 298.15K-153.902842
HF Energy-153.435245
Nuclear repulsion energy76.926876
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(T)/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 3266 3133        
2 A 3166 3037        
3 A 3116 2989        
4 A 3098 2972        
5 A 3029 2905        
6 A 1544 1481        
7 A 1531 1469        
8 A 1525 1463        
9 A 1486 1425        
10 A 1294 1241        
11 A 1271 1219        
12 A 1188 1140        
13 A 1149 1103        
14 A 980 940        
15 A 749 719        
16 A 440 422        
17 A 304 292        
18 A 181 173        

Unscaled Zero Point Vibrational Energy (zpe) 14658.2 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 14061.6 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(T)/6-31G*
ABC
1.52535 0.35618 0.30793

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.090 -0.555 -0.050
C2 -1.136 0.174 0.018
C3 1.200 0.236 0.085
H4 -1.940 -0.551 -0.141
H5 -1.253 0.651 1.002
H6 -1.175 0.946 -0.767
H7 2.125 -0.325 -0.017
H8 1.140 1.259 -0.294

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42811.37012.03132.08862.08942.04882.1110
C21.42812.33821.09391.09931.10123.29972.5410
C31.37012.33823.24472.65142.62101.08661.0929
H42.03131.09393.24471.79481.79374.07303.5759
H52.08861.09932.65141.79481.79483.66082.7883
H62.08941.10122.62101.79371.79483.61482.3836
H72.04883.29971.08664.07303.66083.61481.8861
H82.11102.54101.09293.57592.78832.38361.8861

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 106.546 O1 C2 H5 110.787
O1 C2 H6 110.730 O1 C3 H7 112.504
O1 C3 H8 117.534 C2 O1 C3 113.337
H4 C2 H5 109.837 H4 C2 H6 109.597
H5 C2 H6 109.305 H7 C3 H8 119.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability