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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-153.679856
Energy at 298.15K-153.684880
HF Energy-153.389001
Nuclear repulsion energy73.752285
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 3676 3492 21.56      
2 A 3176 3018 61.13      
3 A 3156 2999 5.45      
4 A 3118 2962 22.87      
5 A 3034 2883 24.15      
6 A 1571 1492 3.07      
7 A 1546 1469 7.32      
8 A 1499 1424 17.08      
9 A 1463 1390 4.61      
10 A 1299 1234 72.45      
11 A 1181 1122 54.30      
12 A 1110 1055 5.72      
13 A 1083 1029 63.63      
14 A 934 888 19.23      
15 A 662 629 15.01      
16 A 415 394 17.51      
17 A 370 352 191.70      
18 A 184 175 5.53      

Unscaled Zero Point Vibrational Energy (zpe) 14738.4 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 14002.9 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=FULL/6-31G
ABC
1.47184 0.30659 0.26822

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.074 0.532 -0.106
C2 1.240 -0.178 0.011
O3 -1.189 -0.340 0.027
H4 -0.200 1.545 0.281
H5 1.264 -1.036 -0.673
H6 2.061 0.503 -0.249
H7 1.419 -0.559 1.031
H8 -2.034 0.146 -0.040

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.49811.42191.09192.13792.13992.17051.9993
C21.49812.43462.26211.09791.09771.10343.2911
O31.42192.43462.14402.64433.36892.80290.9777
H41.09192.26212.14403.11742.54572.75922.3290
H52.13791.09792.64433.11741.78431.77643.5609
H62.13991.09773.36892.54571.78431.78304.1163
H72.17051.10342.80292.75921.77641.78303.6836
H81.99933.29110.97772.32903.56094.11633.6836

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 109.928 C1 C2 H6 110.091
C1 C2 H7 112.200 C1 O3 H8 111.508
C2 C1 O3 112.954 C2 C1 H4 120.907
O3 C1 H4 116.445 H5 C2 H6 108.716
H5 C2 H7 107.604 H6 C2 H7 108.202
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability