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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-153.957837
Energy at 298.15K-153.962866
HF Energy-153.481723
Nuclear repulsion energy74.527725
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/aug-cc-pVDZ
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 3833 3676 62.31      
2 A 3188 3057 42.99      
3 A 3170 3040 3.19      
4 A 3123 2995 14.30      
5 A 3030 2906 26.82      
6 A 1480 1420 2.52      
7 A 1460 1400 11.75      
8 A 1448 1388 16.99      
9 A 1374 1318 0.09      
10 A 1276 1223 99.21      
11 A 1199 1150 69.88      
12 A 1068 1024 20.48      
13 A 1024 982 4.58      
14 A 931 892 15.51      
15 A 637 610 15.27      
16 A 410 394 9.14      
17 A 388 372 117.00      
18 A 192 184 4.28      

Unscaled Zero Point Vibrational Energy (zpe) 14614.1 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 14014.9 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/aug-cc-pVDZ
ABC
1.49505 0.31396 0.27481

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.089 0.519 -0.112
C2 1.230 -0.169 0.013
O3 -1.169 -0.344 0.024
H4 -0.230 1.532 0.280
H5 1.289 -1.015 -0.689
H6 2.045 0.534 -0.213
H7 1.391 -0.568 1.033
H8 -1.985 0.172 -0.007

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.49241.38881.09582.14092.13642.16371.9300
C21.49242.40502.25711.10141.09991.10713.2328
O31.38882.40502.11362.64523.34002.76050.9666
H41.09582.25712.11363.11992.53262.75732.2381
H52.14091.10142.64523.11991.78861.78233.5487
H62.13641.09993.34002.53261.78861.78764.0512
H72.16371.10712.76052.75731.78231.78763.6089
H81.93003.23280.96662.23813.54874.05123.6089

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 110.352 C1 C2 H6 110.078
C1 C2 H7 111.829 C1 O3 H8 108.722
C2 C1 O3 113.120 C2 C1 H4 120.630
O3 C1 H4 116.080 H5 C2 H6 108.686
H5 C2 H7 107.612 H6 C2 H7 108.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability