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

using model chemistry: MP3=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 MP3=FULL/6-31+G**
 hartrees
Energy at 0K-303.529461
Energy at 298.15K 
HF Energy-302.682109
Nuclear repulsion energy179.882038
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 MP3=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 3893 3627 69.88      
2 A 3890 3624 92.72      
3 A 3179 2962 10.94      
4 A 3135 2921 23.67      
5 A 1899 1769 327.72      
6 A 1557 1451 7.78      
7 A 1525 1420 1.76      
8 A 1390 1295 145.57      
9 A 1328 1237 32.52      
10 A 1282 1194 0.47      
11 A 1225 1141 153.01      
12 A 1157 1077 209.61      
13 A 1070 997 0.94      
14 A 895 834 35.74      
15 A 665 619 22.89      
16 A 648 604 140.00      
17 A 512 477 17.26      
18 A 483 450 27.23      
19 A 288 268 8.71      
20 A 267 248 83.06      
21 A 53i 49i 35.40      

Unscaled Zero Point Vibrational Energy (zpe) 15117.0 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 14083.0 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 MP3=FULL/6-31+G**
ABC
0.35699 0.13523 0.09990

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.736 -0.746 0.015
C2 0.518 0.102 0.000
O3 1.632 -0.644 -0.011
O4 0.502 1.311 0.009
O5 -1.891 0.048 -0.015
H6 -0.699 -1.421 -0.841
H7 -0.714 -1.360 0.918
H8 -1.623 0.973 -0.025
H9 2.396 -0.053 -0.007

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.51412.37102.40061.40201.09131.09201.93473.2077
C21.51411.34111.20862.41002.12382.12102.31121.8842
O32.37101.34112.25783.59102.59412.62373.63460.9652
O42.40061.20862.25782.70623.10323.07212.15172.3336
O51.40202.41003.59102.70622.06492.05830.96354.2882
H61.09132.12382.59413.10322.06491.76032.69333.4850
H71.09202.12102.62373.07212.05831.76032.67533.4981
H81.93472.31123.63462.15170.96352.69332.67534.1474
H93.20771.88420.96522.33364.28823.48503.49814.1474

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 112.140 C1 C2 O4 123.305
C1 O5 H8 108.318 C2 C1 O5 111.414
C2 C1 H6 108.108 C2 C1 H7 107.850
C2 O3 H9 108.466 O3 C2 O4 124.552
O5 C1 H6 111.218 O5 C1 H7 110.628
H6 C1 H7 107.462
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability