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

using model chemistry: CCSD(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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-303.486438
Energy at 298.15K 
HF Energy-302.651680
Nuclear repulsion energy178.931911
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 CCSD(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' 3686 3546        
2 A' 3672 3533        
3 A' 3038 2923        
4 A' 1845 1775        
5 A' 1549 1490        
6 A' 1518 1461        
7 A' 1397 1344        
8 A' 1328 1278        
9 A' 1209 1163        
10 A' 1132 1089        
11 A' 878 845        
12 A' 650 626        
13 A' 475 457        
14 A' 291 280        
15 A" 3072 2956        
16 A" 1258 1211        
17 A" 1065 1024        
18 A" 670 645        
19 A" 508 489        
20 A" 278 267        
21 A" 42i 40i        

Unscaled Zero Point Vibrational Energy (zpe) 14738.3 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 14179.7 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 CCSD(T)/6-31G*
ABC
0.35182 0.13451 0.09913

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.604 -0.868 0.000
C2 0.000 0.523 0.000
O3 -0.940 1.493 0.000
O4 1.200 0.738 0.000
O5 0.406 -1.853 0.000
H6 -1.250 -0.964 0.888
H7 -1.250 -0.964 -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
C11.51642.38482.41571.41171.10171.10171.92683.2177
C21.51641.35121.21942.41072.13582.13582.27151.8803
O32.38481.35122.27003.60732.63122.63123.60840.9803
O42.41571.21942.27002.71033.11263.11262.10872.3103
O51.41172.41073.60732.71032.07862.07860.97744.2880
H61.10172.13582.63123.11262.07861.77552.68883.5181
H71.10172.13582.63123.11262.07861.77552.68883.5181
H81.92682.27153.60842.10870.97742.68882.68884.0926
H93.21771.88030.98032.31034.28803.51813.51814.0926

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 112.403 C1 C2 O4 123.653
C1 O5 H8 106.077 C2 C1 O5 110.788
C2 C1 H6 108.288 C2 C1 H7 108.288
C2 O3 H9 106.421 O3 C2 O4 123.944
O5 C1 H6 110.986 O5 C1 H7 110.986
H6 C1 H7 107.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability