return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-153.881239
Energy at 298.15K-153.886322
HF Energy-153.450847
Nuclear repulsion energy74.945361
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/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 3790 3571 49.86      
2 A 3212 3027 29.59      
3 A 3189 3005 31.92      
4 A 3164 2981 16.42      
5 A 3075 2897 21.57      
6 A 1561 1470 1.67      
7 A 1536 1448 8.44      
8 A 1507 1420 22.57      
9 A 1448 1364 0.25      
10 A 1324 1247 126.52      
11 A 1242 1171 42.04      
12 A 1103 1039 19.39      
13 A 1081 1019 21.50      
14 A 964 909 9.69      
15 A 694 654 15.29      
16 A 422 398 13.85      
17 A 383 360 147.24      
18 A 200 188 4.17      

Unscaled Zero Point Vibrational Energy (zpe) 14947.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 14083.7 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
1.50915 0.31815 0.27840

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

Point Group is C1

An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.