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: ROHF/cc-pVTZ

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 ROHF/cc-pVTZ
 hartrees
Energy at 0K-153.508578
Energy at 298.15K-153.513274
HF Energy-153.508578
Nuclear repulsion energy75.397962
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 ROHF/cc-pVTZ
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' 4162 3750 46.00      
2 A' 3268 2944 12.06      
3 A' 3139 2828 74.95      
4 A' 1650 1486 0.72      
5 A' 1601 1443 8.47      
6 A' 1550 1397 6.47      
7 A' 1327 1196 90.01      
8 A' 1158 1043 126.56      
9 A' 1061 956 2.37      
10 A' 639 576 12.26      
11 A' 399 359 33.29      
12 A" 3370 3037 19.07      
13 A" 3166 2852 67.00      
14 A" 1403 1265 1.17      
15 A" 1270 1144 1.69      
16 A" 860 775 0.68      
17 A" 279 252 133.19      
18 A" 61 55 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 15181.0 cm-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 13678.1 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 ROHF/cc-pVTZ
ABC
1.29047 0.33162 0.29376

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.107 -0.340 0.000
C2 0.000 0.532 0.000
C3 1.258 -0.270 0.000
H4 -1.903 0.159 0.000
H5 -0.027 1.172 0.878
H6 -0.027 1.172 -0.878
H7 1.633 -0.677 -0.919
H8 1.633 -0.677 0.919

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40962.36560.94012.05502.05502.90922.9092
C21.40961.49181.93971.08631.08632.23042.2304
C32.36561.49183.19012.12142.12141.07321.0732
H40.94011.93973.19012.30572.30573.74813.7481
H52.05501.08632.12142.30571.75523.06672.4855
H62.05501.08632.12142.30571.75522.48553.0667
H72.90922.23041.07323.74813.06672.48551.8386
H82.90922.23041.07323.74812.48553.06671.8386

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 109.209 O1 C2 H5 110.173
O1 C2 H6 110.173 C2 O1 H4 109.665
C2 C3 H7 119.918 C2 C3 H8 119.918
C3 C2 H5 109.745 C3 C2 H6 109.745
H5 C2 H6 107.780 H7 C3 H8 117.866
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.396      
2 C 0.114      
3 C -0.296      
4 H 0.212      
5 H 0.051      
6 H 0.051      
7 H 0.132      
8 H 0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.241 1.528 0.000 1.547
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.081 -2.831 0.000
y -2.831 -19.984 0.000
z 0.000 0.000 -18.805
Traceless
 xyz
x 2.313 -2.831 0.000
y -2.831 -2.041 0.000
z 0.000 0.000 -0.272
Polar
3z2-r2-0.545
x2-y22.903
xy-2.831
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 49.865
(<r2>)1/2 7.062

Conformer 2 (C1)

Jump to S1C1
Energy calculated at ROHF/cc-pVTZ
 hartrees
Energy at 0K-153.509624
Energy at 298.15K-153.514427
HF Energy-153.509624
Nuclear repulsion energy75.606084
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 ROHF/cc-pVTZ
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 4176 3763 54.85      
2 A 3386 3051 11.56      
3 A 3277 2952 9.41      
4 A 3125 2816 73.01      
5 A 3077 2772 81.25      
6 A 1635 1473 2.81      
7 A 1596 1438 11.70      
8 A 1543 1390 1.42      
9 A 1377 1240 67.32      
10 A 1346 1213 35.13      
11 A 1213 1093 40.29      
12 A 1142 1029 46.43      
13 A 1044 941 5.85      
14 A 939 846 15.14      
15 A 480 433 16.60      
16 A 418 376 37.96      
17 A 283 255 113.78      
18 A 164 148 15.78      

Unscaled Zero Point Vibrational Energy (zpe) 15110.0 cm-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 13614.1 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 ROHF/cc-pVTZ
ABC
1.36855 0.33783 0.28681

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.095 -0.378 -0.056
C2 -0.020 0.520 0.037
C3 1.249 -0.248 -0.021
H4 -1.896 0.087 0.095
H5 -0.089 1.083 0.969
H6 -0.063 1.244 -0.774
H7 2.175 0.257 -0.212
H8 1.261 -1.276 0.279

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40422.34830.93832.04892.05243.33462.5440
C21.40421.48511.92641.09091.08712.22452.2199
C32.34831.48513.16522.13142.12441.07151.0706
H40.93831.92643.16522.24092.33584.08593.4439
H52.04891.09092.13142.24091.75012.68352.8045
H62.05241.08712.12442.33581.75012.50893.0347
H73.33462.22451.07154.08592.68352.50891.8505
H82.54402.21991.07063.44392.80453.03471.8505

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 108.699 O1 C2 H5 109.764
O1 C2 H6 110.285 C2 O1 H4 109.018
C2 C3 H7 120.081 C2 C3 H8 119.717
C3 C2 H5 110.741 C3 C2 H6 110.409
H5 C2 H6 106.937 H7 C3 H8 119.508
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.391      
2 C 0.119      
3 C -0.312      
4 H 0.210      
5 H 0.047      
6 H 0.051      
7 H 0.130      
8 H 0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.247 1.704 0.410 1.770
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.065 -1.788 -0.300
y -1.788 -19.382 -0.461
z -0.300 -0.461 -20.237
Traceless
 xyz
x 3.744 -1.788 -0.300
y -1.788 -1.231 -0.461
z -0.300 -0.461 -2.513
Polar
3z2-r2-5.027
x2-y23.317
xy-1.788
xz-0.300
yz-0.461


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


<r2> (average value of r2) Å2
<r2> 49.866
(<r2>)1/2 7.062