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All results from a given calculation for CH3CH2COOH (Propanoic Acid)

using model chemistry: MP4=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-267.665243
Energy at 298.15K-267.672423
HF Energy-266.841681
Nuclear repulsion energy177.455927
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=FULL/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' 3671 3530        
2 A' 3157 3035        
3 A' 3076 2958        
4 A' 3067 2950        
5 A' 1815 1746        
6 A' 1547 1487        
7 A' 1517 1459        
8 A' 1467 1411        
9 A' 1445 1389        
10 A' 1335 1283        
11 A' 1188 1142        
12 A' 1111 1068        
13 A' 1034 994        
14 A' 828 796        
15 A' 609 586        
16 A' 468 450        
17 A' 254 244        
18 A" 3165 3043        
19 A" 3107 2988        
20 A" 1541 1482        
21 A" 1309 1258        
22 A" 1137 1093        
23 A" 827 796        
24 A" 676 650        
25 A" 523 502        
26 A" 217 209        
27 A" 59 57        

Unscaled Zero Point Vibrational Energy (zpe) 20073.8 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 19302.9 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=FULL/6-31G*
ABC
0.33261 0.12722 0.09527

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.568 0.000
C2 -0.608 -0.815 0.000
C3 0.450 -1.913 0.000
O4 -0.967 1.532 0.000
O5 1.193 0.832 0.000
H6 -1.268 -0.887 0.877
H7 -1.268 -0.887 -0.877
H8 -0.026 -2.901 0.000
H9 1.092 -1.835 -0.884
H10 1.092 -1.835 0.884
H11 -0.484 2.385 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C11.51062.52131.36531.22212.11972.11973.46922.78322.78321.8803
C21.51061.52482.37412.44091.09961.09962.16622.17072.17073.2022
C32.52131.52483.72482.84422.18432.18431.09671.09551.09554.3981
O41.36532.37413.72482.27022.59072.59074.53214.04404.04400.9801
O51.22212.44092.84422.27023.12763.12763.92752.81152.81152.2852
H62.11971.09962.18432.59073.12761.75352.52363.09312.54293.4771
H72.11971.09962.18432.59073.12761.75352.52362.54293.09313.4771
H83.46922.16621.09674.53213.92752.52362.52361.78001.78005.3060
H92.78322.17071.09554.04402.81153.09312.54291.78001.76834.5901
H102.78322.17071.09554.04402.81152.54293.09311.78001.76834.5901
H111.88033.20224.39810.98012.28523.47713.47715.30604.59014.5901

picture of Propanoic Acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 112.325 C1 C2 H6 107.560
C1 C2 H7 107.560 C1 O4 H11 105.410
C2 C1 O4 111.187 C2 C1 O5 126.240
C2 C3 H8 110.380 C2 C3 H9 110.805
C2 C3 H10 110.805 C3 C2 H6 111.649
C3 C2 H7 111.649 O4 C1 O5 122.573
H6 C2 H7 105.755 H8 C3 H9 108.573
H8 C3 H10 108.573 H9 C3 H10 107.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability