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: PBEPBE/cc-pVDZ

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 PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-154.171501
Energy at 298.15K 
HF Energy-154.171501
Nuclear repulsion energy74.096747
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 PBEPBE/cc-pVDZ
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' 3632 3611 3.54      
2 A' 3079 3062 8.91      
3 A' 2880 2863 72.36      
4 A' 1444 1436 1.12      
5 A' 1411 1402 5.64      
6 A' 1368 1360 4.22      
7 A' 1194 1188 42.49      
8 A' 1030 1025 50.98      
9 A' 961 956 68.06      
10 A' 592 589 14.23      
11 A' 361 359 23.75      
12 A" 3192 3174 9.98      
13 A" 2911 2894 68.64      
14 A" 1219 1212 0.07      
15 A" 1116 1109 0.60      
16 A" 780 775 0.03      
17 A" 217 216 101.77      
18 A" 195i 194i 4.32      

Unscaled Zero Point Vibrational Energy (zpe) 13596.7 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 13517.8 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 PBEPBE/cc-pVDZ
ABC
1.24152 0.32346 0.28645

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.122 -0.374 0.000
C2 0.000 0.535 0.000
C3 1.264 -0.255 0.000
H4 -1.922 0.191 0.000
H5 -0.025 1.199 0.900
H6 -0.025 1.199 -0.900
H7 1.683 -0.638 -0.942
H8 1.683 -0.638 0.942

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44352.38870.97882.11762.11762.97092.9709
C21.44351.49011.95251.11841.11842.25762.2576
C32.38871.49013.21672.14082.14081.10051.1005
H40.97881.95253.21672.32882.32883.81723.8172
H52.11761.11842.14082.32881.79933.11212.5087
H62.11761.11842.14082.32881.79932.50873.1121
H72.97092.25761.10053.81723.11212.50871.8849
H82.97092.25761.10053.81722.50873.11211.8849

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 109.020 O1 C2 H5 110.858
O1 C2 H6 110.858 C2 O1 H4 105.818
C2 C3 H7 120.512 C2 C3 H8 120.512
C3 C2 H5 109.485 C3 C2 H6 109.485
H5 C2 H6 107.104 H7 C3 H8 117.831
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.252      
2 C 0.073      
3 C -0.086      
4 H 0.135      
5 H 0.018      
6 H 0.018      
7 H 0.047      
8 H 0.047      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.246 1.347 0.000 1.369
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.775 -2.508 0.000
y -2.508 -19.931 0.000
z 0.000 0.000 -18.831
Traceless
 xyz
x 2.605 -2.508 0.000
y -2.508 -2.128 0.000
z 0.000 0.000 -0.478
Polar
3z2-r2-0.955
x2-y23.156
xy-2.508
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.798 -0.577 0.000
y -0.577 3.554 0.000
z 0.000 0.000 3.686


<r2> (average value of r2) Å2
<r2> 50.917
(<r2>)1/2 7.136

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-154.174057
Energy at 298.15K-154.178628
HF Energy-154.174057
Nuclear repulsion energy74.530816
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 PBEPBE/cc-pVDZ
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 3675 3654 13.98      
2 A 3213 3194 4.53      
3 A 3092 3074 4.35      
4 A 2832 2815 75.15      
5 A 2763 2747 75.53      
6 A 1419 1411 10.58      
7 A 1392 1384 1.36      
8 A 1344 1336 0.62      
9 A 1232 1224 62.22      
10 A 1155 1148 2.67      
11 A 1097 1091 65.00      
12 A 1039 1033 9.51      
13 A 921 915 16.36      
14 A 825 820 13.65      
15 A 441 438 29.11      
16 A 391 389 25.74      
17 A 271 269 67.05      
18 A 148 147 30.00      

Unscaled Zero Point Vibrational Energy (zpe) 13623.7 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 13544.7 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 PBEPBE/cc-pVDZ
ABC
1.32412 0.33190 0.28140

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.114 -0.382 -0.060
C2 -0.010 0.520 0.034
C3 1.252 -0.256 -0.017
H4 -1.916 0.143 0.119
H5 -0.054 1.109 0.992
H6 -0.019 1.283 -0.788
H7 2.207 0.248 -0.221
H8 1.244 -1.316 0.277

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42892.36970.97472.11012.12123.38402.5585
C21.42891.48231.94511.12581.12112.24762.2363
C32.36971.48233.19582.14192.13981.09921.0995
H40.97471.94513.19582.27202.39204.13813.4837
H52.11011.12582.14192.27201.78922.70632.8418
H62.12121.12112.13982.39201.78922.51913.0791
H73.38402.24761.09924.13812.70632.51911.9031
H82.55852.23631.09953.48372.84183.07911.9031

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 108.965 O1 C2 H5 110.820
O1 C2 H6 112.012 C2 O1 H4 106.513
C2 C3 H7 120.350 C2 C3 H8 119.304
C3 C2 H5 109.664 C3 C2 H6 109.777
H5 C2 H6 105.553 H7 C3 H8 119.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.240      
2 C 0.065      
3 C -0.093      
4 H 0.138      
5 H 0.027      
6 H 0.024      
7 H 0.034      
8 H 0.046      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.444 1.508 0.474 1.642
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.181 -1.557 -0.686
y -1.557 -19.141 -0.360
z -0.686 -0.360 -20.194
Traceless
 xyz
x 3.486 -1.557 -0.686
y -1.557 -0.954 -0.360
z -0.686 -0.360 -2.533
Polar
3z2-r2-5.065
x2-y22.960
xy-1.557
xz-0.686
yz-0.360


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.977 -0.332 -0.211
y -0.332 4.175 -0.113
z -0.211 -0.113 3.002


<r2> (average value of r2) Å2
<r2> 50.679
(<r2>)1/2 7.119