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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-303.522148
Energy at 298.15K 
HF Energy-302.679863
Nuclear repulsion energy179.174757
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=FULL/6-31+G**
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' 3804 3573 71.39      
2 A' 3793 3562 97.68      
3 A' 3127 2937 24.03      
4 A' 1814 1704 266.95      
5 A' 1545 1451 9.08      
6 A' 1494 1403 1.96      
7 A' 1357 1274 145.89      
8 A' 1302 1223 22.50      
9 A' 1184 1112 110.47      
10 A' 1126 1058 260.38      
11 A' 879 826 33.38      
12 A' 648 608 17.73      
13 A' 475 446 27.52      
14 A' 281 264 8.07      
15 A" 3178 2985 8.36      
16 A" 1269 1192 0.52      
17 A" 1057 993 0.44      
18 A" 643 604 135.66      
19 A" 506 476 13.60      
20 A" 259 244 78.54      
21 A" 72i 67i 38.42      

Unscaled Zero Point Vibrational Energy (zpe) 14834.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 13932.6 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 MP2=FULL/6-31+G**
ABC
0.35175 0.13484 0.09928

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.598 -0.863 0.000
C2 0.000 0.523 0.000
O3 -0.947 1.485 0.000
O4 1.201 0.744 0.000
O5 0.407 -1.853 0.000
H6 -1.233 -0.962 0.882
H7 -1.233 -0.962 -0.882
H8 1.260 -1.392 0.000
H9 -0.488 2.342 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.50922.37332.41201.41061.09141.09141.93193.2066
C21.50921.35011.22122.41032.12222.12222.29201.8834
O32.37331.35012.27273.60182.61692.61693.62590.9724
O42.41201.22122.27272.71553.10033.10032.13642.3256
O51.41062.41033.60182.71552.06372.06370.96994.2892
H61.09142.12222.61693.10032.06371.76482.67873.5001
H71.09142.12222.61693.10032.06371.76482.67873.5001
H81.93192.29203.62592.13640.96992.67872.67874.1228
H93.20661.88340.97242.32564.28923.50013.50014.1228

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 112.084 C1 C2 O4 123.767
C1 O5 H8 107.032 C2 C1 O5 111.236
C2 C1 H6 108.310 C2 C1 H7 108.310
C2 O3 H9 107.256 O3 C2 O4 124.149
O5 C1 H6 110.489 O5 C1 H7 110.489
H6 C1 H7 107.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability