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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at G2
 hartrees
Energy at 0K-303.886375
Energy at 298.15K-303.879765
HF Energy-302.656967
Nuclear repulsion energy181.769469
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 HF/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' 4065 3830 99.96      
2 A' 4049 3815 128.13      
3 A' 3224 3037 28.34      
4 A' 2030 1912 397.85      
5 A' 1655 1560 5.57      
6 A' 1635 1541 3.15      
7 A' 1484 1399 161.04      
8 A' 1419 1337 58.54      
9 A' 1322 1246 182.44      
10 A' 1246 1174 226.73      
11 A' 939 885 39.93      
12 A' 711 670 32.59      
13 A' 512 482 26.54      
14 A' 306 288 7.76      
15 A" 3257 3069 31.35      
16 A" 1376 1296 0.01      
17 A" 1152 1086 2.53      
18 A" 711 670 184.30      
19 A" 549 517 12.42      
20 A" 266 251 91.64      
21 A" 8i 7i 34.64      

Unscaled Zero Point Vibrational Energy (zpe) 15950.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 15028.1 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/6-31G*
ABC
0.35253 0.13551 0.09971

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.603 -0.863 0.000
C2 0.000 0.521 0.000
O3 -0.939 1.488 0.000
O4 1.201 0.733 0.000
O5 0.403 -1.847 0.000
H6 -1.247 -0.959 0.884
H7 -1.247 -0.959 -0.884
H8 1.251 -1.364 0.000
H9 -0.457 2.341 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.50922.37492.40891.40811.09721.09721.92143.2072
C21.50921.34851.21972.40212.12672.12672.26221.8771
O32.37491.34852.26963.59562.61962.61963.59640.9796
O42.40891.21972.26962.70103.10393.10392.09772.3099
O51.40812.40213.59562.70102.07192.07190.97634.2760
H61.09722.12672.61963.10392.07191.76742.68063.5060
H71.09722.12672.61963.10392.07191.76742.68063.5060
H81.92142.26223.59642.09770.97632.68062.68064.0801
H93.20721.87710.97962.30994.27603.50603.50604.0801

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 112.943 C1 C2 O4 124.024
C1 O5 H8 108.267 C2 C1 O5 111.031
C2 C1 H6 108.278 C2 C1 H7 108.278
C2 O3 H9 108.116 O3 C2 O4 123.033
O5 C1 H6 110.688 O5 C1 H7 110.688
H6 C1 H7 107.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability