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

using model chemistry: MP2=FULL/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=FULL/6-311G*
 hartrees
Energy at 0K-303.672391
Energy at 298.15K 
HF Energy-302.729611
Nuclear repulsion energy179.976990
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/6-311G*
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' 3795 3595 49.87      
2 A' 3778 3578 67.28      
3 A' 3085 2922 25.76      
4 A' 1842 1744 245.94      
5 A' 1538 1457 8.42      
6 A' 1512 1432 12.17      
7 A' 1387 1314 125.31      
8 A' 1324 1254 40.81      
9 A' 1215 1151 155.58      
10 A' 1148 1087 230.73      
11 A' 886 839 37.28      
12 A' 661 626 19.86      
13 A' 483 457 28.12      
14 A' 290 275 7.86      
15 A" 3128 2962 18.02      
16 A" 1275 1207 0.54      
17 A" 1066 1009 1.05      
18 A" 682 646 155.93      
19 A" 516 488 8.74      
20 A" 245 232 73.71      
21 A" 90i 85i 46.05      

Unscaled Zero Point Vibrational Energy (zpe) 14881.7 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 14094.4 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/6-311G*
ABC
0.35587 0.13579 0.10012

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.594 -0.865 0.000
C2 0.000 0.523 0.000
O3 -0.943 1.478 0.000
O4 1.190 0.744 0.000
O5 0.411 -1.844 0.000
H6 -1.234 -0.963 0.884
H7 -1.234 -0.963 -0.884
H8 1.256 -1.381 0.000
H9 -0.489 2.331 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.50952.36832.40241.40261.09551.09551.91983.1979
C21.50951.34181.21072.40262.12372.12372.28061.8732
O32.36831.34182.25603.58692.61142.61143.60610.9673
O42.40241.21072.25602.70343.09363.09362.12602.3105
O51.40262.40263.58692.70342.06432.06430.96394.2713
H61.09552.12372.61143.09362.06431.76702.67443.4908
H71.09552.12372.61143.09362.06431.76702.67443.4908
H81.91982.28063.60612.12600.96392.67442.67444.1015
H93.19791.87320.96732.31054.27133.49083.49084.1015

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 112.184 C1 C2 O4 123.681
C1 O5 H8 106.973 C2 C1 O5 111.131
C2 C1 H6 108.172 C2 C1 H7 108.172
C2 O3 H9 107.316 O3 C2 O4 124.135
O5 C1 H6 110.857 O5 C1 H7 110.857
H6 C1 H7 107.517
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability