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All results from a given calculation for C3H2O2 (Propiolic acid)

using model chemistry: CCD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-265.311372
Energy at 298.15K-265.312683
HF Energy-264.525160
Nuclear repulsion energy144.766453
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 CCD/TZVP
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' 3842 3642 86.81      
2 A' 3511 3328 47.00      
3 A' 2259 2142 64.68      
4 A' 1877 1779 375.19      
5 A' 1404 1331 81.15      
6 A' 1228 1164 405.06      
7 A' 842 798 34.45      
8 A' 697 660 35.99      
9 A' 611 579 6.54      
10 A' 546 517 21.35      
11 A' 188 178 5.33      
12 A" 763 724 83.37      
13 A" 614 582 0.60      
14 A" 544 515 107.63      
15 A" 62 58 1.75      

Unscaled Zero Point Vibrational Energy (zpe) 9492.4 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8998.8 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 CCD/TZVP
ABC
0.40638 0.13800 0.10302

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

Point Group is Cs

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