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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-303.478672
Energy at 298.15K 
HF Energy-302.668962
Nuclear repulsion energy179.459085
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 MP2/6-31G**
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' 3820 3578 53.44      
2 A' 3815 3572 93.77      
3 A' 3114 2916 24.73      
4 A' 1844 1727 216.78      
5 A' 1560 1461 4.98      
6 A' 1516 1419 9.34      
7 A' 1386 1298 156.50      
8 A' 1325 1241 19.11      
9 A' 1198 1122 126.27      
10 A' 1141 1068 234.25      
11 A' 885 829 34.90      
12 A' 653 611 19.34      
13 A' 477 447 28.26      
14 A' 287 269 8.05      
15 A" 3160 2959 20.78      
16 A" 1274 1193 0.68      
17 A" 1072 1004 0.33      
18 A" 672 629 148.33      
19 A" 511 478 4.18      
20 A" 284 266 74.11      
21 A" 38i 36i 25.30      

Unscaled Zero Point Vibrational Energy (zpe) 14977.0 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 14026.0 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 MP2/6-31G**
ABC
0.35256 0.13549 0.09969

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.603 -0.864 0.000
C2 0.000 0.521 0.000
O3 -0.940 1.489 0.000
O4 1.202 0.733 0.000
O5 0.404 -1.847 0.000
H6 -1.244 -0.955 0.881
H7 -1.244 -0.955 -0.881
H8 1.243 -1.364 0.000
H9 -0.462 2.334 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.51082.37712.40951.40701.09361.09361.91253.2015
C21.51081.34921.22022.40282.12262.12262.25811.8710
O32.37711.34922.27163.59672.61602.61603.59240.9713
O42.40951.22022.27162.70053.09993.09992.09672.3095
O51.40702.40283.59672.70052.07072.07070.96894.2703
H61.09362.12262.61603.09992.07071.76172.67053.4944
H71.09362.12262.61603.09992.07071.76172.67053.4944
H81.91252.25813.59242.09670.96892.67052.67054.0722
H93.20151.87100.97132.30954.27033.49443.49444.0722

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 112.312 C1 C2 O4 123.483
C1 O5 H8 105.725 C2 C1 O5 110.819
C2 C1 H6 108.102 C2 C1 H7 108.102
C2 O3 H9 106.327 O3 C2 O4 124.206
O5 C1 H6 111.183 O5 C1 H7 111.183
H6 C1 H7 107.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability