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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-303.578605
Energy at 298.15K 
HF Energy-302.729385
Nuclear repulsion energy179.814722
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 MP2/6-311G*
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 3793 3604 49.30      
2 A 3775 3587 66.58      
3 A 3125 2970 18.33      
4 A 3082 2929 26.00      
5 A 1838 1747 245.10      
6 A 1538 1461 8.23      
7 A 1510 1435 12.77      
8 A 1386 1317 122.46      
9 A 1323 1258 40.88      
10 A 1273 1209 0.84      
11 A 1213 1152 157.20      
12 A 1145 1088 230.24      
13 A 1065 1012 1.06      
14 A 883 839 36.76      
15 A 680 646 155.85      
16 A 660 627 19.95      
17 A 514 489 8.54      
18 A 482 458 27.94      
19 A 289 275 7.93      
20 A 243 231 72.55      
21 A 93i 89i 46.96      

Unscaled Zero Point Vibrational Energy (zpe) 14860.2 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 14121.7 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 MP2/6-311G*
ABC
0.35525 0.13550 0.09992

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.737 -0.746 0.016
C2 0.518 0.104 0.002
O3 1.628 -0.648 -0.012
O4 0.503 1.313 0.009
O5 -1.887 0.051 -0.016
H6 -0.699 -1.427 -0.843
H7 -0.716 -1.362 0.923
H8 -1.602 0.970 -0.027
H9 2.387 -0.051 -0.009

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.51542.36712.40301.39951.09621.09691.92163.2010
C21.51541.34041.20912.40572.12972.12592.28971.8762
O32.36711.34042.26013.58382.59062.62293.61180.9659
O42.40301.20912.26012.70283.11023.07812.13242.3264
O51.39952.40573.58382.70282.06862.06090.96244.2760
H61.09622.12972.59063.11022.06861.76672.68773.4806
H71.09692.12592.62293.07812.06091.76672.66873.4958
H81.92162.28973.61182.13240.96242.68772.66874.1177
H93.20101.87620.96592.32644.27603.48063.49584.1177

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 111.824 C1 C2 O4 123.379
C1 O5 H8 107.449 C2 C1 O5 111.178
C2 C1 H6 108.196 C2 C1 H7 107.866
C2 O3 H9 107.775 O3 C2 O4 124.796
O5 C1 H6 111.390 O5 C1 H7 110.712
H6 C1 H7 107.338
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability