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All results from a given calculation for CH2CH2OH (2-hydroxy ethyl radical)

using model chemistry: ROHF/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 ROHF/6-31G
 hartrees
Energy at 0K-153.380751
Energy at 298.15K-153.385436
HF Energy-153.380751
Nuclear repulsion energy74.708395
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/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' 4011 3591 19.75      
2 A' 3312 2966 12.00      
3 A' 3189 2855 61.18      
4 A' 1689 1512 1.25      
5 A' 1610 1441 2.98      
6 A' 1567 1403 7.03      
7 A' 1316 1178 72.56      
8 A' 1124 1006 91.76      
9 A' 1039 930 45.92      
10 A' 666 596 18.09      
11 A' 407 364 39.23      
12 A" 3424 3066 22.42      
13 A" 3228 2890 69.00      
14 A" 1417 1269 0.53      
15 A" 1274 1141 2.43      
16 A" 889 796 0.18      
17 A" 285 255 214.81      
18 A" 48 43 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 15247.0 cm-1
Scaled (by 0.8953) Zero Point Vibrational Energy (zpe) 13650.7 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 ROHF/6-31G
ABC
1.25344 0.32780 0.28890

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.105 -0.383 0.000
C2 0.000 0.550 0.000
C3 1.268 -0.231 0.000
H4 -1.954 0.046 0.000
H5 -0.059 1.183 0.878
H6 -0.059 1.183 -0.878
H7 1.652 -0.628 -0.920
H8 1.652 -0.628 0.920

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44632.37770.95172.07772.07772.91692.9169
C21.44631.48932.01791.08421.08422.22792.2279
C32.37771.48933.23402.12912.12911.07311.0731
H40.95172.01793.23402.37752.37753.78243.7824
H52.07771.08422.12912.37751.75653.07292.4919
H62.07771.08422.12912.37751.75652.49193.0729
H72.91692.22791.07313.78243.07292.49191.8405
H82.91692.22791.07313.78242.49193.07291.8405

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 108.173 O1 C2 H5 109.557
O1 C2 H6 109.557 C2 O1 H4 112.978
C2 C3 H7 119.907 C2 C3 H8 119.907
C3 C2 H5 110.667 C3 C2 H6 110.667
H5 C2 H6 108.210 H7 C3 H8 118.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.746      
2 C -0.021      
3 C -0.259      
4 H 0.397      
5 H 0.151      
6 H 0.151      
7 H 0.163      
8 H 0.163      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.130 2.060 0.000 2.064
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.309 -3.058 0.000
y -3.058 -20.389 0.000
z 0.000 0.000 -18.909
Traceless
 xyz
x 3.340 -3.058 0.000
y -3.058 -2.780 0.000
z 0.000 0.000 -0.560
Polar
3z2-r2-1.120
x2-y24.079
xy-3.058
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> 50.410
(<r2>)1/2 7.100

Conformer 2 (C1)

Jump to S1C1
Energy calculated at ROHF/6-31G
 hartrees
Energy at 0K-153.381584
Energy at 298.15K-153.386114
HF Energy-153.381584
Nuclear repulsion energy74.963588
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/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 4034 3611 25.75      
2 A 3450 3088 8.13      
3 A 3322 2975 10.99      
4 A 3163 2832 83.02      
5 A 3136 2808 63.58      
6 A 1676 1500 2.62      
7 A 1593 1426 8.89      
8 A 1562 1399 1.14      
9 A 1351 1210 38.57      
10 A 1344 1203 43.90      
11 A 1181 1057 41.00      
12 A 1129 1010 41.86      
13 A 1070 958 8.65      
14 A 951 852 26.46      
15 A 463 414 14.23      
16 A 377 338 90.40      
17 A 284 254 167.74      
18 A 47 42 23.98      

Unscaled Zero Point Vibrational Energy (zpe) 15065.5 cm-1
Scaled (by 0.8953) Zero Point Vibrational Energy (zpe) 13488.2 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 ROHF/6-31G
ABC
1.32838 0.33570 0.28198

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.115 -0.369 -0.053
C2 0.001 0.533 0.036
C3 1.257 -0.261 -0.017
H4 -1.963 0.043 0.079
H5 -0.061 1.103 0.964
H6 -0.032 1.253 -0.777
H7 2.193 0.217 -0.224
H8 1.240 -1.293 0.267

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43702.37420.95182.07642.07933.36402.5500
C21.43701.48682.02381.09091.08652.23042.2187
C32.37421.48683.23502.13562.12851.07221.0704
H40.95182.02383.23502.34972.43324.17053.4753
H52.07641.09092.13562.34971.74762.69832.8144
H62.07931.08652.12852.43321.74762.51583.0313
H73.36402.23041.07224.17052.69832.51581.8527
H82.55002.21871.07043.47532.81443.03131.8527

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 108.577 O1 C2 H5 109.691
O1 C2 H6 110.199 C2 O1 H4 114.282
C2 C3 H7 120.424 C2 C3 H8 119.480
C3 C2 H5 110.959 C3 C2 H6 110.650
H5 C2 H6 106.760 H7 C3 H8 119.703
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.757      
2 C -0.003      
3 C -0.288      
4 H 0.401      
5 H 0.153      
6 H 0.154      
7 H 0.149      
8 H 0.190      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.139 2.172 0.129 2.180
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.599 -2.255 -0.091
y -2.255 -19.425 -0.154
z -0.091 -0.154 -20.394
Traceless
 xyz
x 4.311 -2.255 -0.091
y -2.255 -1.429 -0.154
z -0.091 -0.154 -2.882
Polar
3z2-r2-5.765
x2-y23.827
xy-2.255
xz-0.091
yz-0.154


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> 50.334
(<r2>)1/2 7.095