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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

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