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All results from a given calculation for HOCH2COOH (Hydroxyacetic 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-303.490662
Energy at 298.15K 
HF Energy-302.650688
Nuclear repulsion energy178.672008
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' 3690 3523        
2 A' 3669 3503        
3 A' 3043 2905        
4 A' 1804 1723        
5 A' 1549 1479        
6 A' 1512 1444        
7 A' 1388 1325        
8 A' 1323 1263        
9 A' 1193 1139        
10 A' 1125 1074        
11 A' 871 831        
12 A' 643 614        
13 A' 473 451        
14 A' 289 276        
15 A" 3079 2940        
16 A" 1256 1199        
17 A" 1062 1014        
18 A" 670 639        
19 A" 505 482        
20 A" 273 260        
21 A" 49i 47i        

Unscaled Zero Point Vibrational Energy (zpe) 14682.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 14018.9 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 MP4/6-31G*
ABC
0.34938 0.13447 0.09891

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 -0.606 -0.868 0.000
C2 0.000 0.522 0.000
O3 -0.944 1.493 0.000
O4 1.206 0.738 0.000
O5 0.406 -1.854 0.000
H6 -1.251 -0.964 0.887
H7 -1.251 -0.964 -0.887
H8 1.254 -1.367 0.000
H9 -0.460 2.346 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.51632.38542.42071.41291.10161.10161.92533.2173
C21.51631.35451.22502.41072.13622.13622.26791.8812
O32.38541.35452.27923.60952.63102.63103.60780.9806
O42.42071.22502.27922.71233.11813.11812.10592.3161
O51.41292.41073.60952.71232.07982.07980.97724.2887
H61.10162.13622.63103.11812.07981.77472.68793.5176
H71.10162.13622.63103.11812.07981.77472.68793.5176
H81.92532.26793.60782.10590.97722.68792.68794.0903
H93.21731.88120.98062.31614.28873.51763.51764.0903

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 112.259 C1 C2 O4 123.670
C1 O5 H8 105.886 C2 C1 O5 110.723
C2 C1 H6 108.328 C2 C1 H7 108.328
C2 O3 H9 106.232 O3 C2 O4 124.071
O5 C1 H6 111.007 O5 C1 H7 111.007
H6 C1 H7 107.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability