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

using model chemistry: MP2=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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-153.917525
Energy at 298.15K-153.922568
HF Energy-153.450215
Nuclear repulsion energy77.276678
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 MP2=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 3377 3171 12.01      
2 A 3264 3066 15.71      
3 A 3209 3014 26.77      
4 A 3198 3003 41.80      
5 A 3108 2919 52.32      
6 A 1556 1461 13.19      
7 A 1544 1450 9.00      
8 A 1540 1446 2.43      
9 A 1503 1412 4.13      
10 A 1305 1226 176.30      
11 A 1280 1202 36.19      
12 A 1196 1124 3.25      
13 A 1163 1092 8.33      
14 A 980 921 33.97      
15 A 747 702 35.79      
16 A 437 411 3.88      
17 A 315 296 11.95      
18 A 170 160 2.46      

Unscaled Zero Point Vibrational Energy (zpe) 14945.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 14036.9 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 MP2=FULL/6-31+G**
ABC
1.55247 0.35759 0.30965

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.092 -0.550 -0.048
C2 -1.137 0.173 0.018
C3 1.198 0.234 0.081
H4 -1.927 -0.548 -0.158
H5 -1.257 0.628 1.000
H6 -1.164 0.947 -0.752
H7 2.116 -0.321 -0.013
H8 1.132 1.252 -0.281

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42711.36262.02192.07542.07642.03752.0942
C21.42712.33701.08411.08951.09113.29022.5300
C31.36262.33703.23092.65172.60411.07631.0828
H42.02191.08413.23091.78101.78004.05213.5517
H52.07541.08952.65171.78101.78303.64782.7820
H62.07641.09112.60411.78001.78303.59292.3635
H72.03753.29021.07634.05213.64783.59291.8750
H82.09422.53001.08283.55172.78202.36351.8750

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 106.449 O1 C2 H5 110.389
O1 C2 H6 110.370 O1 C3 H7 112.788
O1 C3 H8 117.370 C2 O1 C3 113.776
H4 C2 H5 110.049 H4 C2 H6 109.832
H5 C2 H6 109.705 H7 C3 H8 120.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability