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

using model chemistry: B2PLYP=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-154.285626
Energy at 298.15K-154.290630
HF Energy-154.111433
Nuclear repulsion energy75.017455
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 B2PLYP=FULL/6-311G**
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 3881 3881 55.61      
2 A 3148 3148 58.94      
3 A 3132 3132 6.34      
4 A 3084 3084 20.98      
5 A 2993 2993 43.19      
6 A 1508 1508 1.75      
7 A 1482 1482 12.87      
8 A 1467 1467 14.68      
9 A 1407 1407 0.20      
10 A 1294 1294 127.78      
11 A 1220 1220 38.47      
12 A 1073 1073 29.29      
13 A 1040 1040 8.29      
14 A 941 941 9.07      
15 A 620 620 16.93      
16 A 415 415 10.77      
17 A 367 367 131.82      
18 A 187 187 3.63      

Unscaled Zero Point Vibrational Energy (zpe) 14629.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14629.0 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 B2PLYP=FULL/6-311G**
ABC
1.52950 0.31646 0.27745

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.093 0.510 -0.107
C2 1.225 -0.164 0.012
O3 -1.164 -0.342 0.022
H4 -0.229 1.521 0.268
H5 1.281 -1.016 -0.670
H6 2.032 0.529 -0.232
H7 1.404 -0.548 1.027
H8 -1.970 0.178 -0.003

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48521.37551.08742.12912.12832.15591.9097
C21.48522.39642.24091.09301.09121.09993.2140
O31.37552.39642.09962.62983.32282.76590.9596
H41.08742.24092.09963.09832.51942.74362.2159
H52.12911.09302.62983.09831.77261.76533.5277
H62.12831.09123.32282.51941.77261.77194.0242
H72.15591.09992.76592.74361.76531.77193.6023
H81.90973.21400.95962.21593.52774.02423.6023

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 110.419 C1 C2 H6 110.466
C1 C2 H7 112.160 C1 O3 H8 108.423
C2 C1 O3 113.743 C2 C1 H4 120.381
O3 C1 H4 116.483 H5 C2 H6 108.497
H5 C2 H7 107.217 H6 C2 H7 107.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability