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

using model chemistry: CCD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-153.965921
Energy at 298.15K-153.970893
HF Energy-153.459560
Nuclear repulsion energy76.875106
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 CCD/aug-cc-pVDZ
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 3290 3173 11.39      
2 A 3170 3057 19.65      
3 A 3136 3024 23.38      
4 A 3108 2998 39.75      
5 A 3034 2926 47.75      
6 A 1503 1450 15.01      
7 A 1496 1443 4.78      
8 A 1487 1434 5.83      
9 A 1456 1404 3.41      
10 A 1283 1238 159.99      
11 A 1259 1215 48.82      
12 A 1175 1133 2.73      
13 A 1134 1094 8.06      
14 A 978 943 29.00      
15 A 640 617 37.47      
16 A 440 424 3.54      
17 A 290 280 7.14      
18 A 174 168 1.71      

Unscaled Zero Point Vibrational Energy (zpe) 14525.8 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 14010.2 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 CCD/aug-cc-pVDZ
ABC
1.52716 0.35589 0.30742

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.091 -0.555 -0.044
C2 -1.137 0.173 0.016
C3 1.200 0.233 0.073
H4 -1.947 -0.557 -0.123
H5 -1.246 0.671 0.996
H6 -1.179 0.930 -0.789
H7 2.139 -0.317 -0.015
H8 1.125 1.278 -0.250

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42951.36542.03932.09122.09192.06142.1151
C21.42952.33871.09881.10431.10553.31232.5319
C31.36542.33873.25012.65122.62521.09111.0967
H42.03931.09883.25011.80201.80084.09363.5806
H52.09121.10432.65121.80201.80503.66822.7470
H62.09191.10552.62521.80081.80503.62812.3927
H72.06143.31231.09114.09363.66823.62811.9041
H82.11512.53191.09673.58062.74702.39271.9041

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 106.800 O1 C2 H5 110.590
O1 C2 H6 110.567 O1 C3 H7 113.635
O1 C3 H8 118.018 C2 O1 C3 113.583
H4 C2 H5 109.757 H4 C2 H6 109.552
H5 C2 H6 109.534 H7 C3 H8 120.996
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability