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 CH2CH2OH (2-hydroxy ethyl radical)

using model chemistry: wB97X-D/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS 2A'
1 2 yes C1 2A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-154.305810
Energy at 298.15K-154.310497
HF Energy-154.305810
Nuclear repulsion energy 
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 wB97X-D/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3829 3632 11.37      
2 A' 3188 3024 9.59      
3 A' 3009 2854 69.24      
4 A' 1553 1473 1.10      
5 A' 1514 1436 5.86      
6 A' 1465 1390 6.51      
7 A' 1268 1202 67.69      
8 A' 1081 1026 105.18      
9 A' 1027 974 15.93      
10 A' 629 597 22.92      
11 A' 386 366 32.41      
12 A" 3294 3125 13.74      
13 A" 3044 2887 69.62      
14 A" 1313 1246 0.18      
15 A" 1188 1127 1.37      
16 A" 826 783 0.28      
17 A" 276 262 135.68      
18 A" 110 104 3.33      

Unscaled Zero Point Vibrational Energy (zpe) 14500.5 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 13753.8 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 wB97X-D/6-31G*
ABC
1.26463 0.32848 0.29071

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.110 -0.355 0.000
C2 0.000 0.536 0.000
C3 1.256 -0.266 0.000
H4 -1.914 0.176 0.000
H5 -0.019 1.187 0.888
H6 -0.019 1.187 -0.888
H7 1.647 -0.665 -0.931
H8 1.647 -0.665 0.931

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42382.36790.96372.08802.08802.92682.9268
C21.42381.49051.94751.10131.10132.24152.2415
C32.36791.49053.20072.12742.12741.08581.0858
H40.96371.94753.20072.32452.32453.77593.7759
H52.08801.10132.12742.32451.77653.08482.4917
H62.08801.10132.12742.32451.77652.49173.0848
H72.92682.24151.08583.77593.08482.49171.8617
H82.92682.24151.08583.77592.49173.08481.8617

picture of 2-hydroxy ethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 108.657 O1 C2 H5 110.916
O1 C2 H6 110.916 C2 O1 H4 107.752
C2 C3 H7 120.105 C2 C3 H8 120.105
C3 C2 H5 109.409 C3 C2 H6 109.409
H5 C2 H6 107.510 H7 C3 H8 118.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.631      
2 C -0.077      
3 C -0.343      
4 H 0.403      
5 H 0.145      
6 H 0.145      
7 H 0.180      
8 H 0.180      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.186 1.543 0.000 1.554
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.297 -2.907 0.000
y -2.907 -19.720 0.000
z 0.000 0.000 -18.547
Traceless
 xyz
x 2.837 -2.907 0.000
y -2.907 -2.298 0.000
z 0.000 0.000 -0.539
Polar
3z2-r2-1.078
x2-y23.423
xy-2.907
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.090 -0.528 0.000
y -0.528 3.170 0.000
z 0.000 0.000 3.400


<r2> (average value of r2) Å2
<r2> 50.075
(<r2>)1/2 7.076

Conformer 2 (C1)

Jump to S1C1
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-154.307513
Energy at 298.15K-154.312108
HF Energy-154.307513
Nuclear repulsion energy 
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 wB97X-D/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3859 3661 20.34      
2 A 3317 3147 6.93      
3 A 3205 3040 5.91      
4 A 2977 2824 73.97      
5 A 2924 2773 75.31      
6 A 1538 1459 6.04      
7 A 1501 1423 7.71      
8 A 1452 1377 1.23      
9 A 1301 1234 81.20      
10 A 1247 1183 7.20      
11 A 1160 1101 45.93      
12 A 1080 1024 24.19      
13 A 985 934 9.13      
14 A 892 846 15.62      
15 A 448 425 19.16      
16 A 398 378 55.01      
17 A 275 260 96.29      
18 A 122 116 33.45      

Unscaled Zero Point Vibrational Energy (zpe) 14340.4 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 13601.9 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 wB97X-D/6-31G*
ABC
1.34386 0.33640 0.28452

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.106 -0.380 -0.057
C2 -0.013 0.520 0.036
C3 1.251 -0.253 -0.023
H4 -1.914 0.122 0.102
H5 -0.069 1.092 0.983
H6 -0.040 1.266 -0.777
H7 2.193 0.250 -0.210
H8 1.251 -1.292 0.285

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41882.36040.96412.07972.08963.36232.5506
C21.41881.48261.94271.10781.10362.23652.2238
C32.36041.48263.18872.13532.13101.08441.0841
H40.96411.94273.18872.26292.36524.12063.4711
H52.07971.10782.13532.26291.76872.69232.8129
H62.08961.10362.13102.36521.76872.51793.0562
H73.36232.23651.08444.12062.69232.51791.8736
H82.55062.22381.08413.47112.81293.05621.8736

picture of 2-hydroxy ethyl radical state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 108.864 O1 C2 H5 110.184
O1 C2 H6 111.254 C2 O1 H4 107.694
C2 C3 H7 120.414 C2 C3 H8 119.275
C3 C2 H5 110.195 C3 C2 H6 110.109
H5 C2 H6 106.219 H7 C3 H8 119.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.635      
2 C -0.066      
3 C -0.363      
4 H 0.408      
5 H 0.148      
6 H 0.149      
7 H 0.168      
8 H 0.191      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.315 1.705 0.396 1.778
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.506 -1.910 -0.458
y -1.910 -18.888 -0.370
z -0.458 -0.370 -20.069
Traceless
 xyz
x 3.972 -1.910 -0.458
y -1.910 -1.100 -0.370
z -0.458 -0.370 -2.872
Polar
3z2-r2-5.744
x2-y23.381
xy-1.910
xz-0.458
yz-0.370


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.280 -0.187 -0.146
y -0.187 3.727 -0.111
z -0.146 -0.111 2.654


<r2> (average value of r2) Å2
<r2> 49.946
(<r2>)1/2 7.067