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All results from a given calculation for CH3CHOH (1-hydroxy-ethyl radical)

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-151.633098
Energy at 298.15K-151.637970
HF Energy-151.502315
Nuclear repulsion energy73.083662
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/STO-3G
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 3896 3397 24.88      
2 A 3555 3100 1.46      
3 A 3521 3070 2.77      
4 A 3435 2995 11.98      
5 A 3358 2928 2.40      
6 A 1733 1511 1.14      
7 A 1719 1499 1.79      
8 A 1655 1443 11.70      
9 A 1595 1391 5.74      
10 A 1482 1292 74.05      
11 A 1306 1138 8.57      
12 A 1174 1024 7.06      
13 A 1152 1004 7.67      
14 A 1011 882 2.83      
15 A 737 642 4.49      
16 A 417 364 28.12      
17 A 401 350 49.64      
18 A 138 120 1.26      

Unscaled Zero Point Vibrational Energy (zpe) 16142.8 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 14074.9 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/STO-3G
ABC
1.45682 0.29948 0.26301

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.103 0.520 -0.127
C2 1.262 -0.168 0.015
O3 -1.199 -0.361 0.028
H4 -0.207 1.528 0.322
H5 1.274 -1.117 -0.548
H6 2.058 0.486 -0.383
H7 1.506 -0.396 1.070
H8 -1.996 0.266 -0.008

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.53591.41421.10812.18032.17672.20581.9138
C21.53592.46872.26441.10351.10361.10713.2874
O31.41422.46872.15332.64903.38982.89931.0146
H41.10812.26442.15333.15332.59092.68232.2147
H52.18031.10352.64903.15331.79141.78703.5912
H62.17671.10363.38982.59091.79141.78674.0776
H72.20581.10712.89932.68231.78701.78673.7241
H81.91383.28741.01462.21473.59124.07763.7241

picture of 1-hydroxy-ethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 110.323 C1 C2 H6 110.033
C1 C2 H7 112.125 C1 O3 H8 102.748
C2 C1 O3 113.546 C2 C1 H4 116.916
O3 C1 H4 116.715 H5 C2 H6 108.524
H5 C2 H7 107.879 H6 C2 H7 107.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability