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All results from a given calculation for CH3COOH (Acetic acid)

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 CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-228.463474
Energy at 298.15K-228.468319
HF Energy-227.805798
Nuclear repulsion energy120.182400
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 A' 3669 3503        
2 A' 3201 3056        
3 A' 3084 2945        
4 A' 1822 1740        
5 A' 1521 1452        
6 A' 1452 1387        
7 A' 1378 1315        
8 A' 1230 1174        
9 A' 1022 976        
10 A' 870 831        
11 A' 577 551        
12 A' 419 400        
13 A" 3162 3019        
14 A" 1521 1452        
15 A" 1089 1040        
16 A" 686 655        
17 A" 547 522        
18 A" 94 90        

Unscaled Zero Point Vibrational Energy (zpe) 13671.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 13053.6 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 MP4/6-31G*
ABC
0.37038 0.31326 0.17530

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.076 -0.901 0.000
C2 0.000 0.155 0.000
O3 0.172 1.365 0.000
H4 2.055 -0.416 0.000
H5 0.970 -1.539 0.886
H6 0.970 -1.539 -0.886
O7 -1.244 -0.411 0.000
H8 -1.872 0.342 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 O7 H8
C11.50772.43961.09271.09641.09642.37143.1992
C21.50771.22202.13302.14322.14321.36701.8812
O32.43961.22202.59193.13863.13862.27142.2855
H41.09272.13302.59191.79521.79523.29933.9995
H51.09642.14323.13861.79521.77132.63773.5208
H61.09642.14323.13861.79521.77132.63773.5208
O72.37141.36702.27143.29932.63772.63770.9803
H83.19921.88122.28553.99953.52083.52080.9803

picture of Acetic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.378 C1 C2 O7 111.069
C2 C1 H4 109.182 C2 C1 H5 109.766
C2 C1 H6 109.766 C2 O7 H8 105.350
O3 C2 O7 122.553 H4 C1 H5 110.179
H4 C1 H6 110.179 H5 C1 H6 107.755
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability