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: CCD/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 CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-153.988949
Energy at 298.15K-153.993954
HF Energy-153.481833
Nuclear repulsion energy74.437485
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 CCD/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 3882 3744 56.15      
2 A 3165 3053 42.25      
3 A 3139 3028 8.34      
4 A 3094 2984 17.93      
5 A 3010 2903 29.63      
6 A 1485 1432 3.69      
7 A 1466 1414 15.12      
8 A 1458 1407 8.20      
9 A 1387 1338 0.55      
10 A 1297 1251 125.16      
11 A 1208 1165 48.37      
12 A 1072 1034 20.55      
13 A 1027 990 4.49      
14 A 932 899 13.04      
15 A 624 602 14.61      
16 A 410 395 8.87      
17 A 373 360 118.38      
18 A 187 180 4.48      

Unscaled Zero Point Vibrational Energy (zpe) 14607.4 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 14088.8 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 CCD/aug-cc-pVDZ
ABC
1.50016 0.31198 0.27344

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.093 0.516 -0.109
C2 1.235 -0.168 0.012
O3 -1.172 -0.344 0.024
H4 -0.234 1.534 0.274
H5 1.298 -1.013 -0.693
H6 2.048 0.542 -0.213
H7 1.399 -0.569 1.033
H8 -1.987 0.167 -0.015

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.49821.38601.09762.14802.14312.16941.9284
C21.49822.41322.26321.10351.10201.10903.2395
O31.38602.41322.11422.65793.34752.77060.9628
H41.09762.26322.11423.12632.53522.76852.2424
H52.14801.10352.65793.12631.79181.78593.5561
H62.14311.10203.34752.53521.79181.79124.0569
H72.16941.10902.77062.76851.78591.79123.6200
H81.92843.23950.96282.24243.55614.05693.6200

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 110.384 C1 C2 H6 110.084
C1 C2 H7 111.761 C1 O3 H8 109.046
C2 C1 O3 113.535 C2 C1 H4 120.573
O3 C1 H4 116.228 H5 C2 H6 108.668
H5 C2 H7 107.640 H6 C2 H7 108.207
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability