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All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-229.505470
Energy at 298.15K 
Nuclear repulsion energy132.903248
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 MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3163 3020        
2 Ag 3051 2913        
3 Ag 1560 1489        
4 Ag 1486 1419        
5 Ag 1267 1210        
6 Ag 1083 1034        
7 Ag 802 766        
8 Ag 483 461        
9 Au 3131 2990        
10 Au 1507 1439        
11 Au 1188 1135        
12 Au 215 206        
13 Au 32i 30i        
14 Bg 3131 2989        
15 Bg 1507 1439        
16 Bg 1194 1140        
17 Bg 268 256        
18 Bu 3163 3020        
19 Bu 3049 2911        
20 Bu 1555 1484        
21 Bu 1476 1410        
22 Bu 1184 1130        
23 Bu 1071 1022        
24 Bu 304 290        

Unscaled Zero Point Vibrational Energy (zpe) 18403.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 17571.3 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 MP4/6-31G*
ABC
1.01314 0.15249 0.13970

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.452 0.590 0.000
O2 0.452 -0.590 0.000
C3 0.452 1.690 0.000
C4 -0.452 -1.690 0.000
H5 -0.195 2.575 0.000
H6 1.082 1.681 0.899
H7 1.082 1.681 -0.899
H8 0.195 -2.575 0.000
H9 -1.082 -1.681 0.899
H10 -1.082 -1.681 -0.899

Atom - Atom Distances (Å)
  O1 O2 C3 C4 H5 H6 H7 H8 H9 H10
O11.48661.42362.28012.00132.08582.08583.23042.52232.5223
O21.48662.28011.42363.23042.52232.52232.00132.08582.0858
C31.42362.28013.49881.09591.09811.09814.27263.81093.8109
C42.28011.42363.49884.27263.81093.81091.09591.09811.0981
H52.00133.23041.09594.27261.79951.79955.16444.43904.4390
H62.08582.52231.09813.81091.79951.79884.43903.99754.3836
H72.08582.52231.09813.81091.79951.79884.43904.38363.9975
H83.23042.00134.27261.09595.16444.43904.43901.79951.7995
H92.52232.08583.81091.09814.43903.99754.38361.79951.7988
H102.52232.08583.81091.09814.43904.38363.99751.79951.7988

picture of dimethylperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 C4 103.141 O1 C3 H5 104.426
O1 C3 H6 110.955 O1 C3 H7 110.955
O2 O1 C3 103.141 O2 C4 H8 104.426
O2 C4 H9 110.955 O2 C4 H10 110.955
H5 C3 H6 110.207 H5 C3 H7 110.207
H6 C3 H7 109.975 H8 C4 H9 110.207
H8 C4 H10 110.207 H9 C4 H10 109.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability