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

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G
 hartrees
Energy at 0K-153.448556
Energy at 298.15K 
HF Energy-153.448556
Nuclear repulsion energy73.775312
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 B3PW91/3-21G
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' 3476 3341 3.00      
2 A' 3169 3046 8.23      
3 A' 2994 2878 54.76      
4 A' 1581 1520 1.73      
5 A' 1501 1443 1.71      
6 A' 1455 1399 3.06      
7 A' 1257 1208 46.34      
8 A' 1019 980 21.93      
9 A' 942 905 65.69      
10 A' 624 600 29.00      
11 A' 356 342 33.91      
12 A" 3279 3152 12.21      
13 A" 3023 2906 64.36      
14 A" 1312 1261 0.11      
15 A" 1165 1120 0.43      
16 A" 842 809 0.04      
17 A" 246 237 146.96      
18 A" 132i 127i 1.10      

Unscaled Zero Point Vibrational Energy (zpe) 14053.9 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 13508.7 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 B3PW91/3-21G
ABC
1.20787 0.32366 0.28400

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.116 -0.411 0.000
C2 0.000 0.555 0.000
C3 1.271 -0.224 0.000
H4 -1.952 0.129 0.000
H5 -0.036 1.204 0.890
H6 -0.036 1.204 -0.890
H7 1.662 -0.620 -0.931
H8 1.662 -0.620 0.931

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.47572.39440.99542.13642.13642.93772.9377
C21.47571.49091.99821.10171.10172.23832.2383
C32.39441.49093.24272.13052.13051.08451.0845
H40.99541.99823.24272.37032.37033.80713.8071
H52.13641.10172.13052.37031.77923.08612.4923
H62.13641.10172.13052.37031.77922.49233.0861
H72.93772.23831.08453.80713.08612.49231.8618
H82.93772.23831.08453.80712.49233.08611.8618

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 107.630 O1 C2 H5 111.142
O1 C2 H6 111.142 C2 O1 H4 106.287
C2 C3 H7 119.883 C2 C3 H8 119.883
C3 C2 H5 109.610 C3 C2 H6 109.610
H5 C2 H6 107.701 H7 C3 H8 118.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.547      
2 C -0.258      
3 C -0.364      
4 H 0.340      
5 H 0.200      
6 H 0.200      
7 H 0.215      
8 H 0.215      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.205 1.646 0.000 1.659
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.161 -2.944 0.000
y -2.944 -19.894 0.000
z 0.000 0.000 -18.520
Traceless
 xyz
x 3.046 -2.944 0.000
y -2.944 -2.553 0.000
z 0.000 0.000 -0.493
Polar
3z2-r2-0.985
x2-y23.733
xy-2.944
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.083 -0.530 0.000
y -0.530 2.893 0.000
z 0.000 0.000 3.073


<r2> (average value of r2) Å2
<r2> 50.859
(<r2>)1/2 7.132

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/3-21G
 hartrees
Energy at 0K-153.450338
Energy at 298.15K-153.454935
HF Energy-153.450338
Nuclear repulsion energy74.193772
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 B3PW91/3-21G
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 3529 3392 0.61      
2 A 3305 3176 4.58      
3 A 3184 3060 4.87      
4 A 2948 2833 65.32      
5 A 2894 2782 67.07      
6 A 1555 1495 4.35      
7 A 1471 1414 5.12      
8 A 1450 1394 0.13      
9 A 1281 1231 55.35      
10 A 1219 1171 2.58      
11 A 1092 1050 13.05      
12 A 1049 1008 43.38      
13 A 972 934 5.43      
14 A 868 834 19.23      
15 A 428 411 35.21      
16 A 395 380 66.30      
17 A 291 280 104.74      
18 A 128 123 26.21      

Unscaled Zero Point Vibrational Energy (zpe) 14028.5 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 13484.2 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 B3PW91/3-21G
ABC
1.28468 0.33273 0.27913

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.119 -0.384 -0.042
C2 0.005 0.541 0.027
C3 1.250 -0.270 -0.017
H4 -1.950 0.148 0.063
H5 -0.022 1.142 0.960
H6 0.002 1.270 -0.806
H7 2.213 0.205 -0.163
H8 1.185 -1.324 0.221

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.45722.37180.99172.13012.13903.38572.5030
C21.45721.48661.99401.11061.10662.24132.2162
C32.37181.48663.22772.13692.13311.08361.0828
H40.99171.99403.22772.34762.41314.16893.4673
H52.13011.11062.13692.34761.77122.67052.8440
H62.13901.10662.13312.41311.77122.53653.0305
H73.38572.24131.08364.16892.67052.53651.8820
H82.50302.21621.08283.46732.84403.03051.8820

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 107.353 O1 C2 H5 111.389
O1 C2 H6 112.369 C2 O1 H4 107.497
C2 C3 H7 120.587 C2 C3 H8 118.368
C3 C2 H5 109.879 C3 C2 H6 109.825
H5 C2 H6 106.036 H7 C3 H8 120.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.563      
2 C -0.235      
3 C -0.387      
4 H 0.347      
5 H 0.203      
6 H 0.203      
7 H 0.201      
8 H 0.231      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.300 1.836 0.383 1.900
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.432 -1.989 -0.425
y -1.989 -18.827 -0.379
z -0.425 -0.379 -20.166
Traceless
 xyz
x 4.065 -1.989 -0.425
y -1.989 -1.028 -0.379
z -0.425 -0.379 -3.037
Polar
3z2-r2-6.074
x2-y23.396
xy-1.989
xz-0.425
yz-0.379


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.235 -0.191 -0.166
y -0.191 3.496 -0.101
z -0.166 -0.101 2.268


<r2> (average value of r2) Å2
<r2> 50.605
(<r2>)1/2 7.114