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

using model chemistry: B3PW91/STO-3G

19 10 17 12 22

States and conformations

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

Conformer 1 (CS)

Jump to S1C2
Energy calculated at B3PW91/STO-3G
 hartrees
Energy at 0K-152.306228
Energy at 298.15K-152.310685
HF Energy-152.306228
Nuclear repulsion energy72.939490
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 B3PW91/STO-3G
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' 3718 3290 40.98      
2 A' 3410 3017 0.07      
3 A' 3243 2870 13.92      
4 A' 1679 1486 0.94      
5 A' 1614 1428 1.13      
6 A' 1571 1391 6.36      
7 A' 1353 1197 18.42      
8 A' 1122 993 13.89      
9 A' 1072 949 0.88      
10 A' 538 476 7.21      
11 A' 355 314 16.40      
12 A" 3581 3170 0.34      
13 A" 3343 2959 14.54      
14 A" 1354 1198 1.61      
15 A" 1197 1059 0.77      
16 A" 849 752 0.01      
17 A" 309 273 70.60      
18 A" 115 101 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 15210.8 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 13461.5 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 B3PW91/STO-3G
ABC
1.20074 0.31383 0.27650

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.141 -0.398 0.000
C2 0.000 0.546 0.000
C3 1.294 -0.242 0.000
H4 -1.930 0.259 0.000
H5 -0.032 1.208 0.897
H6 -0.032 1.208 -0.897
H7 1.679 -0.658 -0.937
H8 1.679 -0.658 0.937

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.48082.43981.02662.14732.14732.98322.9832
C21.48081.51541.95131.11501.11502.26902.2690
C32.43981.51543.26272.16042.16041.09521.0952
H41.02661.95133.26272.30342.30343.84003.8400
H52.14731.11502.16042.30341.79423.12662.5322
H62.14731.11502.16042.30341.79422.53223.1266
H72.98322.26901.09523.84003.12662.53221.8746
H82.98322.26901.09523.84002.53223.12661.8746

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 109.029 O1 C2 H5 110.840
O1 C2 H6 110.840 C2 O1 H4 100.627
C2 C3 H7 119.854 C2 C3 H8 119.854
C3 C2 H5 109.487 C3 C2 H6 109.487
H5 C2 H6 107.130 H7 C3 H8 117.697
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.242      
2 C -0.077      
3 C -0.129      
4 H 0.165      
5 H 0.069      
6 H 0.069      
7 H 0.073      
8 H 0.073      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.157 1.253 0.000 1.263
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.046 -2.162 0.000
y -2.162 -17.874 0.000
z 0.000 0.000 -17.240
Traceless
 xyz
x 1.511 -2.162 0.000
y -2.162 -1.230 0.000
z 0.000 0.000 -0.280
Polar
3z2-r2-0.560
x2-y21.827
xy-2.162
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.594 -0.353 0.000
y -0.353 1.631 0.000
z 0.000 0.000 1.662


<r2> (average value of r2) Å2
<r2> 51.103
(<r2>)1/2 7.149

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/STO-3G
 hartrees
Energy at 0K-152.305812
Energy at 298.15K-152.310174
HF Energy-152.305812
Nuclear repulsion energy73.123955
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 B3PW91/STO-3G
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 3732 3303 37.64      
2 A 3587 3175 0.05      
3 A 3413 3020 0.01      
4 A 3295 2916 17.02      
5 A 3189 2822 14.54      
6 A 1674 1481 2.49      
7 A 1622 1435 2.00      
8 A 1560 1380 4.36      
9 A 1401 1240 23.44      
10 A 1278 1131 2.67      
11 A 1192 1055 3.18      
12 A 1138 1007 9.92      
13 A 1036 917 1.47      
14 A 902 799 1.59      
15 A 432 382 5.15      
16 A 341 302 42.28      
17 A 331 293 47.31      
18 A 97 86 0.84      

Unscaled Zero Point Vibrational Energy (zpe) 15109.9 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 13372.2 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 B3PW91/STO-3G
ABC
1.26690 0.31862 0.27095

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.140 -0.406 -0.065
C2 -0.014 0.530 0.054
C3 1.279 -0.259 -0.041
H4 -1.936 0.230 0.053
H5 -0.054 1.083 1.029
H6 -0.030 1.311 -0.743
H7 2.209 0.249 -0.313
H8 1.337 -1.252 0.416

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.46862.42281.02532.14242.15353.42092.6615
C21.46861.51681.94521.12161.11672.26992.2649
C32.42281.51683.25252.17292.16151.09441.0947
H41.02531.94523.25252.28472.33064.16063.6111
H52.14241.12162.17292.28471.78712.75992.7860
H62.15351.11672.16152.33061.78712.51543.1280
H73.42092.26991.09444.16062.75992.51541.8827
H82.66152.26491.09473.61112.78603.12801.8827

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 108.485 O1 C2 H5 110.903
O1 C2 H6 112.094 C2 O1 H4 101.023
C2 C3 H7 119.885 C2 C3 H8 119.406
C3 C2 H5 109.989 C3 C2 H6 109.385
H5 C2 H6 105.961 H7 C3 H8 118.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.243      
2 C -0.071      
3 C -0.136      
4 H 0.167      
5 H 0.068      
6 H 0.069      
7 H 0.070      
8 H 0.076      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.133 1.413 0.353 1.463
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.497 -1.618 -0.287
y -1.618 -17.537 -0.340
z -0.287 -0.340 -17.968
Traceless
 xyz
x 2.256 -1.618 -0.287
y -1.618 -0.805 -0.340
z -0.287 -0.340 -1.451
Polar
3z2-r2-2.902
x2-y22.040
xy-1.618
xz-0.287
yz-0.340


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.686 -0.135 -0.144
y -0.135 1.933 -0.110
z -0.144 -0.110 1.223


<r2> (average value of r2) Å2
<r2> 51.158
(<r2>)1/2 7.152