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All results from a given calculation for CH3COOCH3 (methyl acetate)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-267.689070
Energy at 298.15K-267.695901
HF Energy-266.895437
Nuclear repulsion energy181.641522
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 MP2/6-311G*
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' 3233 3072 14.99      
2 A' 3225 3065 4.98      
3 A' 3104 2950 28.99      
4 A' 3103 2948 0.53      
5 A' 1827 1736 199.14      
6 A' 1544 1467 9.14      
7 A' 1514 1439 20.67      
8 A' 1511 1436 11.85      
9 A' 1434 1363 71.95      
10 A' 1302 1238 333.76      
11 A' 1236 1175 1.02      
12 A' 1105 1050 68.56      
13 A' 1008 958 2.13      
14 A' 878 834 23.25      
15 A' 656 623 6.52      
16 A' 431 410 5.83      
17 A' 296 281 11.48      
18 A" 3197 3038 21.49      
19 A" 3188 3030 4.75      
20 A" 1529 1453 9.32      
21 A" 1513 1438 10.64      
22 A" 1206 1146 0.98      
23 A" 1084 1030 5.82      
24 A" 609 579 4.95      
25 A" 185 176 5.25      
26 A" 163 155 2.22      
27 A" 49 47 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 20065.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 19068.2 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 MP2/6-311G*
ABC
0.33907 0.14009 0.10295

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.136 1.463 0.000
C2 0.000 0.491 0.000
O3 -1.180 0.766 0.000
O4 0.484 -0.776 0.000
C5 -0.529 -1.775 0.000
H6 0.740 2.477 0.000
H7 1.761 1.311 0.882
H8 1.761 1.311 -0.882
H9 -0.013 -2.732 0.000
H10 -1.160 -1.683 0.886
H11 -1.160 -1.683 -0.886

Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C11.49482.41832.33173.64081.08851.09171.09174.34963.99403.9940
C21.49481.21191.35612.32682.11972.13362.13363.22322.61862.6186
O32.41831.21192.26892.62312.57213.11873.11873.68822.60502.6050
O42.33171.35612.26891.42313.26312.60092.60092.01862.07622.0762
C53.64082.32682.62311.42314.43753.94323.94321.08801.09121.0912
H61.08852.11972.57213.26314.43751.78291.78295.26364.65884.6588
H71.09172.13363.11872.60093.94321.78291.76364.50284.18324.5414
H81.09172.13363.11872.60093.94321.78291.76364.50284.54144.1832
H94.34963.22323.68822.01861.08805.26364.50284.50281.78911.7891
H103.99402.61862.60502.07621.09124.65884.18324.54141.78911.7723
H113.99402.61862.60502.07621.09124.65884.54144.18321.78911.7723

picture of methyl acetate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.304 C1 C2 O4 109.648
C2 C1 H6 109.273 C2 C1 H7 110.181
C2 C1 H8 110.181 C2 O4 C5 113.672
O3 C2 O4 124.047 O4 C5 H9 106.238
O4 C5 H10 110.637 O4 C5 H11 110.637
H6 C1 H7 109.723 H6 C1 H8 109.723
H7 C1 H8 107.743 H9 C5 H10 110.368
H9 C5 H11 110.368 H10 C5 H11 108.591
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability