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All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-229.209014
Energy at 298.15K-229.215722
Nuclear repulsion energy128.289345
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/SDD
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 3171 3061 0.00      
2 Ag 3037 2931 0.00      
3 Ag 1549 1495 0.00      
4 Ag 1465 1415 0.00      
5 Ag 1202 1160 0.00      
6 Ag 984 950 0.00      
7 Ag 727 702 0.00      
8 Ag 433 418 0.00      
9 Au 3159 3049 93.66      
10 Au 1500 1448 13.42      
11 Au 1144 1104 0.28      
12 Au 185 178 5.00      
13 Au 34 33 19.68      
14 Bg 3158 3048 0.00      
15 Bg 1501 1449 0.00      
16 Bg 1147 1107 0.00      
17 Bg 225 217 0.00      
18 Bu 3171 3061 46.00      
19 Bu 3035 2930 75.62      
20 Bu 1544 1491 21.28      
21 Bu 1461 1410 0.45      
22 Bu 1142 1102 0.26      
23 Bu 959 926 63.11      
24 Bu 268 258 20.06      

Unscaled Zero Point Vibrational Energy (zpe) 18099.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 17471.6 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 MP2/SDD
ABC
0.94310 0.14116 0.12901

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.476 0.622 0.000
O2 0.476 -0.622 0.000
C3 0.476 1.762 0.000
C4 -0.476 -1.762 0.000
H5 -0.183 2.644 0.000
H6 1.100 1.733 0.906
H7 1.100 1.733 -0.906
H8 0.183 -2.644 0.000
H9 -1.100 -1.733 0.906
H10 -1.100 -1.733 -0.906

Atom - Atom Distances (Å)
  O1 O2 C3 C4 H5 H6 H7 H8 H9 H10
O11.56571.48492.38332.04362.13112.13113.33162.59952.5995
O21.56572.38331.48493.33162.59952.59952.04362.13112.1311
C31.48492.38333.64951.10131.10121.10124.41553.93953.9395
C42.38331.48493.64954.41553.93953.93951.10131.10121.1012
H52.04363.33161.10134.41551.81621.81625.30094.56344.5634
H62.13112.59951.10123.93951.81621.81294.56344.10614.4885
H72.13112.59951.10123.93951.81621.81294.56344.48854.1061
H83.33162.04364.41551.10135.30094.56344.56341.81621.8162
H92.59952.13113.93951.10124.56344.10614.48851.81621.8129
H102.59952.13113.93951.10124.56344.48854.10611.81621.8129

picture of dimethylperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 C4 102.714 O1 C3 H5 103.404
O1 C3 H6 110.103 O1 C3 H7 110.103
O2 O1 C3 102.714 O2 C4 H8 103.404
O2 C4 H9 110.103 O2 C4 H10 110.103
H5 C3 H6 111.097 H5 C3 H7 111.097
H6 C3 H7 110.808 H8 C4 H9 111.097
H8 C4 H10 111.097 H9 C4 H10 110.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability