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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-298.886443
Energy at 298.15K-298.891723
HF Energy-298.627336
Nuclear repulsion energy174.009238
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3857 3428 17.30      
2 A' 3786 3366 7.91      
3 A' 3345 2974 5.48      
4 A' 1848 1642 31.40      
5 A' 1715 1524 6.42      
6 A' 1697 1508 25.89      
7 A' 1553 1380 49.08      
8 A' 1434 1274 6.81      
9 A' 1266 1125 122.00      
10 A' 1184 1052 22.62      
11 A' 911 809 6.45      
12 A' 627 557 9.93      
13 A' 433 385 29.43      
14 A' 236 210 8.40      
15 A" 3445 3062 5.74      
16 A" 1305 1160 0.89      
17 A" 1089 968 0.26      
18 A" 612 544 91.93      
19 A" 507 451 1.44      
20 A" 404 359 41.45      
21 A" 84 75 5.09      

Unscaled Zero Point Vibrational Energy (zpe) 15667.8 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 13927.1 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/STO-3G
ABC
0.33505 0.12767 0.09412

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.677 -0.885 0.000
C2 0.000 0.533 0.000
O3 -0.907 1.608 0.000
O4 1.255 0.656 0.000
O5 0.377 -1.895 0.000
H6 -1.329 -0.985 0.899
H7 -1.329 -0.985 -0.899
H8 1.198 -1.287 0.000
H9 -0.282 2.412 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C11.57092.50322.47101.45981.11511.11511.91713.3205
C21.57091.40651.26092.45682.20852.20852.17851.9003
O32.50321.40652.36213.73062.77622.77623.57891.0186
O42.47101.26092.36212.69763.19013.19011.94382.3336
O51.45982.45683.73062.69762.13252.13251.02114.3571
H61.11512.20852.77623.19012.13251.79782.69893.6664
H71.11512.20852.77623.19012.13251.79782.69893.6664
H81.91712.17853.57891.94381.02112.69892.69893.9840
H93.32051.90031.01862.33364.35713.66643.66643.9840

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 114.325 C1 C2 O4 121.127
C1 O5 H8 99.688 C2 C1 O5 108.258
C2 C1 H6 109.441 C2 C1 H7 109.441
C2 O3 H9 101.997 O3 C2 O4 124.548
O5 C1 H6 111.123 O5 C1 H7 111.123
H6 C1 H7 107.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability