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

using model chemistry: HF/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 HF/cc-pVDZ
 hartrees
Energy at 0K-153.458523
Energy at 298.15K-153.463255
HF Energy-153.458523
Nuclear repulsion energy75.179508
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 HF/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' 4140 3759 47.95      
2 A' 3283 2981 10.60      
3 A' 3153 2863 78.94      
4 A' 1631 1481 1.42      
5 A' 1594 1448 10.79      
6 A' 1535 1394 5.53      
7 A' 1334 1211 100.53      
8 A' 1170 1062 116.21      
9 A' 1067 969 3.46      
10 A' 640 581 10.88      
11 A' 393 357 31.23      
12 A" 3393 3081 17.06      
13 A" 3187 2894 82.02      
14 A" 1393 1265 1.06      
15 A" 1258 1142 2.21      
16 A" 855 776 0.74      
17 A" 298 270 135.77      
18 A" 74 68 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 15198.3 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 13800.0 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 HF/cc-pVDZ
ABC
1.27463 0.33125 0.29316

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.107 -0.339 0.000
C2 0.000 0.534 0.000
C3 1.259 -0.271 0.000
H4 -1.902 0.173 0.000
H5 -0.024 1.180 0.884
H6 -0.024 1.180 -0.884
H7 1.625 -0.696 -0.927
H8 1.625 -0.696 0.927

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41012.36740.94582.06482.06482.90722.9072
C21.41011.49491.93561.09531.09532.23922.2392
C32.36741.49493.19222.12992.12991.08331.0833
H40.94581.93563.19222.30652.30653.74903.7490
H52.06481.09532.12992.30651.76773.08572.4990
H62.06481.09532.12992.30651.76772.49903.0857
H72.90722.23921.08333.74903.08572.49901.8539
H82.90722.23921.08333.74902.49903.08571.8539

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 109.131 O1 C2 H5 110.377
O1 C2 H6 110.377 C2 O1 H4 108.889
C2 C3 H7 119.724 C2 C3 H8 119.724
C3 C2 H5 109.671 C3 C2 H6 109.671
H5 C2 H6 107.595 H7 C3 H8 117.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.368      
2 C 0.189      
3 C -0.113      
4 H 0.151      
5 H 0.015      
6 H 0.015      
7 H 0.055      
8 H 0.055      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.256 1.554 0.000 1.575
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.028 -2.759 0.000
y -2.759 -19.846 0.000
z 0.000 0.000 -18.756
Traceless
 xyz
x 2.273 -2.759 0.000
y -2.759 -1.954 0.000
z 0.000 0.000 -0.319
Polar
3z2-r2-0.637
x2-y22.818
xy-2.759
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.916 -0.465 0.000
y -0.465 3.213 0.000
z 0.000 0.000 3.393


<r2> (average value of r2) Å2
<r2> 49.944
(<r2>)1/2 7.067

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/cc-pVDZ
 hartrees
Energy at 0K-153.459665
Energy at 298.15K-153.464510
HF Energy-153.459665
Nuclear repulsion energy75.396055
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 HF/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 4157 3775 56.78      
2 A 3407 3093 9.86      
3 A 3290 2987 8.71      
4 A 3144 2854 85.95      
5 A 3091 2807 88.49      
6 A 1615 1467 3.95      
7 A 1591 1445 12.48      
8 A 1522 1382 0.99      
9 A 1379 1252 96.00      
10 A 1339 1216 17.94      
11 A 1217 1105 42.78      
12 A 1141 1036 33.02      
13 A 1043 947 7.75      
14 A 935 849 15.56      
15 A 480 436 18.00      
16 A 425 386 28.09      
17 A 299 272 119.11      
18 A 179 162 14.96      

Unscaled Zero Point Vibrational Energy (zpe) 15126.5 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 13734.9 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 HF/cc-pVDZ
ABC
1.35480 0.33743 0.28614

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.099 -0.378 -0.046
C2 -0.023 0.518 0.038
C3 1.251 -0.252 -0.043
H4 -1.908 0.100 0.046
H5 -0.063 1.081 0.983
H6 -0.061 1.259 -0.771
H7 2.190 0.275 -0.156
H8 1.263 -1.282 0.292

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40172.35300.94482.06362.06873.35442.5512
C21.40171.49121.93081.10101.09762.23492.2265
C32.35301.49123.18052.13432.13001.08281.0823
H40.94481.93083.18052.29062.32854.10703.4682
H52.06361.10102.13432.29061.76312.64982.7958
H62.06871.09762.13002.32851.76312.53243.0557
H73.35442.23491.08284.10702.64982.53241.8664
H82.55122.22651.08233.46822.79583.05571.8664

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 108.817 O1 C2 H5 110.515
O1 C2 H6 111.151 C2 O1 H4 109.194
C2 C3 H7 119.672 C2 C3 H8 118.937
C3 C2 H5 109.931 C3 C2 H6 109.787
H5 C2 H6 106.624 H7 C3 H8 119.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.360      
2 C 0.178      
3 C -0.113      
4 H 0.152      
5 H 0.017      
6 H 0.018      
7 H 0.045      
8 H 0.063      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.268 1.719 0.416 1.789
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.029 -1.767 -0.217
y -1.767 -19.306 -0.450
z -0.217 -0.450 -20.123
Traceless
 xyz
x 3.686 -1.767 -0.217
y -1.767 -1.231 -0.450
z -0.217 -0.450 -2.455
Polar
3z2-r2-4.911
x2-y23.278
xy-1.767
xz-0.217
yz-0.450


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.147 -0.132 -0.091
y -0.132 3.632 -0.129
z -0.091 -0.129 2.748


<r2> (average value of r2) Å2
<r2> 49.958
(<r2>)1/2 7.068