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: B1B95/6-31+G**

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 B1B95/6-31+G**
 hartrees
Energy at 0K-154.299731
Energy at 298.15K 
HF Energy-154.299731
Nuclear repulsion energy74.859204
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 B1B95/6-31+G**
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' 3871 3703 18.68      
2 A' 3187 3048 8.20      
3 A' 3026 2895 62.96      
4 A' 1525 1459 0.17      
5 A' 1484 1419 5.53      
6 A' 1422 1361 6.18      
7 A' 1222 1169 47.00      
8 A' 1066 1020 101.00      
9 A' 1006 962 43.45      
10 A' 624 597 25.07      
11 A' 380 364 36.78      
12 A" 3299 3156 9.52      
13 A" 3068 2934 47.92      
14 A" 1288 1232 0.23      
15 A" 1171 1120 0.90      
16 A" 811 776 0.09      
17 A" 250 239 142.34      
18 A" 138i 132i 1.93      

Unscaled Zero Point Vibrational Energy (zpe) 14280.4 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 13660.6 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 B1B95/6-31+G**
ABC
1.27131 0.32880 0.29128

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.109 -0.370 0.000
C2 0.000 0.535 0.000
C3 1.257 -0.250 0.000
H4 -1.922 0.145 0.000
H5 -0.041 1.177 0.888
H6 -0.041 1.177 -0.888
H7 1.670 -0.623 -0.928
H8 1.670 -0.623 0.928

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43172.36900.96222.07992.07992.94112.9411
C21.43171.48121.96081.09711.09712.23392.2339
C32.36901.48123.20272.12332.12331.08271.0827
H40.96221.96083.20272.32192.32193.78843.7884
H52.07991.09712.12332.32191.77633.07702.4838
H62.07991.09712.12332.32191.77632.48383.0770
H72.94112.23391.08273.78843.07702.48381.8570
H82.94112.23391.08273.78842.48383.07701.8570

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 108.827 O1 C2 H5 109.963
O1 C2 H6 109.963 C2 O1 H4 108.383
C2 C3 H7 120.422 C2 C3 H8 120.422
C3 C2 H5 109.988 C3 C2 H6 109.988
H5 C2 H6 108.104 H7 C3 H8 118.088
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.511      
2 C -0.226      
3 C -0.206      
4 H 0.345      
5 H 0.139      
6 H 0.139      
7 H 0.160      
8 H 0.160      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.139 1.688 0.000 1.694
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.023 -3.185 0.000
y -3.185 -20.569 0.000
z 0.000 0.000 -19.077
Traceless
 xyz
x 2.801 -3.185 0.000
y -3.185 -2.519 0.000
z 0.000 0.000 -0.281
Polar
3z2-r2-0.562
x2-y23.547
xy-3.185
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.020 -0.257 0.000
y -0.257 4.050 0.000
z 0.000 0.000 3.879


<r2> (average value of r2) Å2
<r2> 50.448
(<r2>)1/2 7.103

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B1B95/6-31+G**
 hartrees
Energy at 0K-154.301520
Energy at 298.15K-154.306051
HF Energy-154.301520
Nuclear repulsion energy75.248449
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 B1B95/6-31+G**
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 3908 3738 34.41      
2 A 3318 3174 4.07      
3 A 3200 3061 4.99      
4 A 2985 2856 55.72      
5 A 2932 2805 61.27      
6 A 1496 1431 10.18      
7 A 1468 1404 5.20      
8 A 1415 1353 1.32      
9 A 1262 1208 63.46      
10 A 1223 1170 10.85      
11 A 1145 1095 64.17      
12 A 1069 1022 18.56      
13 A 959 917 12.63      
14 A 879 841 16.00      
15 A 450 431 39.19      
16 A 405 387 50.77      
17 A 267 255 103.36      
18 A 90 86 31.13      

Unscaled Zero Point Vibrational Energy (zpe) 14234.0 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 13616.2 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 B1B95/6-31+G**
ABC
1.35294 0.33747 0.28552

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.103 -0.377 -0.058
C2 -0.008 0.520 0.034
C3 1.245 -0.253 -0.015
H4 -1.914 0.112 0.106
H5 -0.068 1.093 0.978
H6 -0.034 1.258 -0.782
H7 2.184 0.243 -0.222
H8 1.240 -1.297 0.269

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41852.35200.96062.07442.08323.34922.5385
C21.41851.47371.95011.10491.10022.22462.2169
C32.35201.47373.18232.12652.12261.08181.0817
H40.96061.95013.18232.26462.37414.11303.4580
H52.07441.10492.12652.26461.76712.68932.8149
H62.08321.10022.12262.37411.76712.50233.0417
H73.34922.22461.08184.11302.68932.50231.8715
H82.53852.21691.08173.45802.81493.04171.8715

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 108.810 O1 C2 H5 109.966
O1 C2 H6 110.973 C2 O1 H4 108.576
C2 C3 H7 120.263 C2 C3 H8 119.569
C3 C2 H5 110.292 C3 C2 H6 110.267
H5 C2 H6 106.523 H7 C3 H8 119.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.529      
2 C -0.194      
3 C -0.240      
4 H 0.349      
5 H 0.144      
6 H 0.146      
7 H 0.151      
8 H 0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.287 1.901 0.415 1.967
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.230 -2.004 -0.592
y -2.004 -19.511 -0.393
z -0.592 -0.393 -20.844
Traceless
 xyz
x 3.948 -2.004 -0.592
y -2.004 -0.974 -0.393
z -0.592 -0.393 -2.974
Polar
3z2-r2-5.948
x2-y23.281
xy-2.004
xz-0.592
yz-0.393


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.824 -0.216 -0.077
y -0.216 4.238 0.019
z -0.077 0.019 3.740


<r2> (average value of r2) Å2
<r2> 50.245
(<r2>)1/2 7.088