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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-153.926154
Energy at 298.15K-153.931206
HF Energy-153.470714
Nuclear repulsion energy74.943499
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 MP2/6-31+G**
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 3889 3658 61.94      
2 A 3235 3042 44.22      
3 A 3221 3030 7.97      
4 A 3181 2992 14.50      
5 A 3087 2904 25.48      
6 A 1539 1448 1.92      
7 A 1514 1424 9.77      
8 A 1489 1400 26.12      
9 A 1428 1343 2.53      
10 A 1292 1216 101.47      
11 A 1224 1151 62.55      
12 A 1085 1021 25.04      
13 A 1068 1004 16.78      
14 A 955 898 13.37      
15 A 680 640 15.15      
16 A 422 397 11.41      
17 A 363 341 146.97      
18 A 196 184 6.54      

Unscaled Zero Point Vibrational Energy (zpe) 14933.3 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 14046.2 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 MP2/6-31+G**
ABC
1.51361 0.31725 0.27778

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.087 0.518 -0.115
C2 1.223 -0.169 0.014
O3 -1.163 -0.342 0.024
H4 -0.224 1.516 0.289
H5 1.276 -1.011 -0.675
H6 2.034 0.521 -0.217
H7 1.380 -0.556 1.026
H8 -1.983 0.167 -0.008

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48491.38431.08492.12362.12332.14661.9311
C21.48492.39232.23781.08961.08881.09533.2236
O31.38432.39232.09802.62353.31982.74150.9653
H41.08492.23782.09803.09272.51892.72182.2365
H52.12361.08962.62353.09271.76981.76423.5284
H62.12331.08883.31982.51891.76981.76974.0377
H72.14661.09532.74152.72181.76421.76973.5917
H81.93113.22360.96532.23653.52844.03773.5917

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 110.203 C1 C2 H6 110.230
C1 C2 H7 111.708 C1 O3 H8 109.251
C2 C1 O3 112.935 C2 C1 H4 120.303
O3 C1 H4 115.820 H5 C2 H6 108.666
H5 C2 H7 107.697 H6 C2 H7 108.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability