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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-267.916064
Energy at 298.15K-267.922837
HF Energy-266.947207
Nuclear repulsion energy182.018998
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/Def2TZVPP
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' 3227 3071 4.64      
2 A' 3226 3070 8.53      
3 A' 3105 2954 5.82      
4 A' 3102 2952 22.04      
5 A' 1800 1713 212.17      
6 A' 1521 1447 9.44      
7 A' 1491 1419 19.18      
8 A' 1485 1413 10.64      
9 A' 1409 1340 63.77      
10 A' 1288 1225 328.23      
11 A' 1222 1163 1.21      
12 A' 1093 1040 66.32      
13 A' 997 949 1.63      
14 A' 867 825 23.16      
15 A' 649 618 6.11      
16 A' 425 405 5.63      
17 A' 291 276 11.81      
18 A" 3193 3038 14.69      
19 A" 3189 3034 2.35      
20 A" 1508 1435 9.08      
21 A" 1496 1423 7.37      
22 A" 1194 1136 1.29      
23 A" 1072 1020 4.71      
24 A" 610 580 4.45      
25 A" 182 173 6.32      
26 A" 149 142 0.62      
27 A" 45 43 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 19917.6 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 18951.6 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/Def2TZVPP
ABC
0.34104 0.14061 0.10338

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.122 1.470 0.000
C2 0.000 0.491 0.000
O3 -1.182 0.756 0.000
O4 0.489 -0.772 0.000
C5 -0.518 -1.776 0.000
H6 0.721 2.477 0.000
H7 1.745 1.322 0.879
H8 1.745 1.322 -0.879
H9 -0.001 -2.729 0.000
H10 -1.146 -1.687 0.883
H11 -1.146 -1.687 -0.883

Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C11.48922.41242.32953.63651.08431.08751.08754.34633.98673.9867
C21.48921.21111.35422.32502.11312.12382.12383.21972.61502.6150
O32.41241.21112.26372.61662.56633.10853.10853.67892.59762.5976
O42.32951.35422.26371.42193.25742.59562.59562.01732.07162.0716
C53.63652.32502.61661.42194.42973.93623.93621.08451.08711.0871
H61.08432.11312.56633.25744.42971.77631.77635.25584.64864.6486
H71.08752.12383.10852.59563.93621.77631.75824.49834.17374.5304
H81.08752.12383.10852.59563.93621.77631.75824.49834.53044.1737
H94.34633.21973.67892.01731.08455.25584.49834.49831.78221.7822
H103.98672.61502.59762.07161.08714.64864.17374.53041.78221.7656
H113.98672.61502.59762.07161.08714.64864.53044.17371.78221.7656

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 126.291 C1 C2 O4 109.927
C2 C1 H6 109.381 C2 C1 H7 110.038
C2 C1 H8 110.038 C2 O4 C5 113.733
O3 C2 O4 123.782 O4 C5 H9 106.414
O4 C5 H10 110.607 O4 C5 H11 110.607
H6 C1 H7 109.750 H6 C1 H8 109.750
H7 C1 H8 107.865 H9 C5 H10 110.304
H9 C5 H11 110.304 H10 C5 H11 108.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability