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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-303.487598
Energy at 298.15K 
HF Energy-302.651525
Nuclear repulsion energy178.874669
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 QCISD(T)/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' 3684 3534        
2 A' 3669 3520        
3 A' 3036 2913        
4 A' 1840 1765        
5 A' 1548 1485        
6 A' 1517 1455        
7 A' 1395 1338        
8 A' 1327 1273        
9 A' 1206 1156        
10 A' 1131 1085        
11 A' 876 840        
12 A' 649 622        
13 A' 474 455        
14 A' 290 278        
15 A" 3070 2945        
16 A" 1258 1206        
17 A" 1064 1021        
18 A" 670 643        
19 A" 507 487        
20 A" 277 266        
21 A" 41i 39i        

Unscaled Zero Point Vibrational Energy (zpe) 14722.8 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 14123.6 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 QCISD(T)/6-31G*
ABC
0.35150 0.13445 0.09907

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.605 -0.868 0.000
C2 0.000 0.523 0.000
O3 -0.941 1.494 0.000
O4 1.201 0.738 0.000
O5 0.406 -1.854 0.000
H6 -1.250 -0.965 0.888
H7 -1.250 -0.965 -0.888
H8 1.256 -1.370 0.000
H9 -0.458 2.347 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.51672.38552.41671.41201.10181.10181.92693.2183
C21.51671.35191.22012.41112.13632.13632.27151.8806
O32.38551.35192.27123.60832.63192.63193.60900.9804
O42.41671.22012.27122.71113.11373.11372.10892.3108
O51.41202.41113.60832.71112.07892.07890.97754.2886
H61.10182.13632.63193.11372.07891.77572.68903.5188
H71.10182.13632.63193.11372.07891.77572.68903.5188
H81.92692.27153.60902.10890.97752.68902.68904.0929
H93.21831.88060.98042.31084.28863.51883.51884.0929

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 112.396 C1 C2 O4 123.661
C1 O5 H8 106.061 C2 C1 O5 110.778
C2 C1 H6 108.293 C2 C1 H7 108.293
C2 O3 H9 106.382 O3 C2 O4 123.943
O5 C1 H6 110.988 O5 C1 H7 110.988
H6 C1 H7 107.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability