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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-303.467039
Energy at 298.15K-303.472546
HF Energy-302.654263
Nuclear repulsion energy179.964318
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/6-31G*
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 3769 3537 27.70      
2 A 3768 3536 119.42      
3 A 3129 2936 18.87      
4 A 3093 2902 20.39      
5 A 1927 1808 279.93      
6 A 1565 1469 6.00      
7 A 1545 1450 7.99      
8 A 1420 1332 156.08      
9 A 1349 1266 33.96      
10 A 1282 1202 0.70      
11 A 1242 1165 176.53      
12 A 1167 1095 185.29      
13 A 1082 1015 1.29      
14 A 902 846 37.57      
15 A 676 635 157.56      
16 A 670 629 25.57      
17 A 520 488 7.87      
18 A 486 456 28.23      
19 A 297 278 9.00      
20 A 286 268 82.52      
21 A 17 16 26.65      

Unscaled Zero Point Vibrational Energy (zpe) 15096.0 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 14164.6 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 MP3=FULL/6-31G*
ABC
0.35741 0.13569 0.10019

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.737 -0.749 0.016
C2 0.515 0.101 0.001
O3 1.630 -0.643 -0.012
O4 0.498 1.308 0.010
O5 -1.886 0.053 -0.016
H6 -0.698 -1.432 -0.842
H7 -0.716 -1.367 0.924
H8 -1.589 0.976 -0.028
H9 2.390 -0.036 -0.010

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.51342.36992.39951.40071.09781.09841.92423.2074
C21.51341.34041.20772.40142.12942.12632.27911.8797
O32.36991.34042.25623.58412.59512.62773.60350.9725
O42.39951.20772.25622.69453.10933.07682.11362.3208
O51.40072.40143.58412.69452.07262.06550.97014.2765
H61.09782.12942.59513.10932.07261.76742.69353.4900
H71.09842.12632.62773.07682.06551.76742.67543.5057
H81.92422.27913.60352.11360.97012.69352.67544.1055
H93.20741.87970.97252.32084.27653.49003.50574.1055

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 112.144 C1 C2 O4 123.330
C1 O5 H8 107.101 C2 C1 O5 110.927
C2 C1 H6 108.216 C2 C1 H7 107.941
C2 O3 H9 107.650 O3 C2 O4 124.525
O5 C1 H6 111.525 O5 C1 H7 110.900
H6 C1 H7 107.170
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability