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All results from a given calculation for HOCH2COOH (Hydroxyacetic acid)

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-60.734191
Energy at 298.15K 
HF Energy-60.246663
Nuclear repulsion energy96.616695
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/CEP-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' 3653 3530 29.02      
2 A' 3641 3518 53.44      
3 A' 3093 2989 31.03      
4 A' 1655 1599 165.09      
5 A' 1526 1475 15.27      
6 A' 1444 1395 3.91      
7 A' 1308 1264 82.85      
8 A' 1278 1235 48.12      
9 A' 1103 1066 179.96      
10 A' 1002 968 237.20      
11 A' 837 809 16.84      
12 A' 599 579 14.35      
13 A' 437 423 33.08      
14 A' 256 248 7.92      
15 A" 3164 3057 23.27      
16 A" 1214 1173 1.75      
17 A" 1060 1025 0.32      
18 A" 617 596 217.03      
19 A" 496 479 8.87      
20 A" 185 179 66.40      
21 A" 132i 128i 110.92      

Unscaled Zero Point Vibrational Energy (zpe) 14217.8 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13738.7 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/CEP-31G
ABC
0.32473 0.12471 0.09172

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.608 -0.890 0.000
C2 0.000 0.536 0.000
O3 -1.014 1.519 0.000
O4 1.239 0.808 0.000
O5 0.450 -1.924 0.000
H6 -1.235 -1.015 0.903
H7 -1.235 -1.015 -0.903
H8 1.347 -1.505 0.000
H9 -0.629 2.434 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.55042.44392.50911.47861.10701.10702.04853.3246
C21.55041.41241.26862.50112.17912.17912.44491.9995
O32.44391.41242.36233.74182.70002.70003.83620.9926
O42.50911.26862.36232.84453.20383.20382.31552.4760
O51.47862.50113.74182.84452.11672.11670.99064.4898
H61.10702.17912.70003.20382.11671.80642.77893.6171
H71.10702.17912.70003.20382.11671.80642.77893.6171
H82.04852.44493.83622.31550.99062.77892.77894.4063
H93.32461.99950.99262.47604.48983.61713.61714.4063

picture of Hydroxyacetic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 111.058 C1 C2 O4 125.470
C1 O5 H8 110.562 C2 C1 O5 111.295
C2 C1 H6 109.029 C2 C1 H7 109.029
C2 O3 H9 111.286 O3 C2 O4 123.472
O5 C1 H6 109.055 O5 C1 H7 109.055
H6 C1 H7 109.352
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability