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

using model chemistry: ROHF/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 ROHF/3-21G*
 hartrees
Energy at 0K-152.588202
Energy at 298.15K 
HF Energy-152.588202
Nuclear repulsion energy74.416897
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/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' 3847 3495 5.92      
2 A' 3301 2999 10.26      
3 A' 3189 2897 53.40      
4 A' 1705 1549 1.87      
5 A' 1603 1456 1.42      
6 A' 1570 1426 5.91      
7 A' 1329 1208 75.62      
8 A' 1074 976 92.21      
9 A' 1029 935 3.67      
10 A' 649 590 19.77      
11 A' 381 346 38.06      
12 A" 3408 3096 16.79      
13 A" 3217 2923 65.27      
14 A" 1424 1294 0.13      
15 A" 1261 1146 2.05      
16 A" 891 809 0.13      
17 A" 294 267 177.81      
18 A" 60i 55i 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 15055.0 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 13677.5 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 ROHF/3-21G*
ABC
1.22961 0.32739 0.28729

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.108 -0.385 0.000
C2 0.000 0.556 0.000
C3 1.271 -0.238 0.000
H4 -1.949 0.094 0.000
H5 -0.041 1.191 0.878
H6 -0.041 1.191 -0.878
H7 1.635 -0.652 -0.920
H8 1.635 -0.652 0.920

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.45402.38390.96742.09612.09612.90532.9053
C21.45401.49912.00281.08441.08442.23142.2314
C32.38391.49913.23702.13012.13011.07261.0726
H40.96742.00283.23702.36922.36923.77403.7740
H52.09611.08442.13012.36921.75613.07272.4918
H62.09611.08442.13012.36921.75612.49183.0727
H72.90532.23141.07263.77403.07272.49181.8408
H82.90532.23141.07263.77402.49183.07271.8408

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 107.651 O1 C2 H5 110.488
O1 C2 H6 110.488 C2 O1 H4 109.985
C2 C3 H7 119.457 C2 C3 H8 119.457
C3 C2 H5 110.043 C3 C2 H6 110.043
H5 C2 H6 108.134 H7 C3 H8 118.201
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.667      
2 C -0.149      
3 C -0.362      
4 H 0.370      
5 H 0.193      
6 H 0.193      
7 H 0.211      
8 H 0.211      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.175 1.867 0.000 1.875
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.478 -3.011 0.000
y -3.011 -20.083 0.000
z 0.000 0.000 -18.764
Traceless
 xyz
x 2.946 -3.011 0.000
y -3.011 -2.462 0.000
z 0.000 0.000 -0.484
Polar
3z2-r2-0.968
x2-y23.605
xy-3.011
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> 50.499
(<r2>)1/2 7.106

Conformer 2 (C1)

Jump to S1C1
Energy calculated at ROHF/3-21G*
 hartrees
Energy at 0K-152.589602
Energy at 298.15K-152.594172
HF Energy-152.589602
Nuclear repulsion energy74.678879
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/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 3873 3518 10.26      
2 A 3435 3121 5.85      
3 A 3313 3010 8.24      
4 A 3159 2870 70.20      
5 A 3130 2843 61.17      
6 A 1688 1534 2.43      
7 A 1581 1437 7.35      
8 A 1560 1417 0.32      
9 A 1360 1236 62.80      
10 A 1344 1221 18.65      
11 A 1169 1062 12.57      
12 A 1095 995 49.33      
13 A 1051 955 13.32      
14 A 934 848 13.42      
15 A 449 408 13.83      
16 A 351 319 96.31      
17 A 279 253 121.78      
18 A 101 92 25.66      

Unscaled Zero Point Vibrational Energy (zpe) 14935.1 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 13568.5 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 ROHF/3-21G*
ABC
1.30455 0.33502 0.28070

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.116 -0.375 -0.053
C2 -0.001 0.538 0.034
C3 1.254 -0.266 -0.018
H4 -1.955 0.080 0.088
H5 -0.040 1.112 0.963
H6 -0.012 1.263 -0.777
H7 2.194 0.208 -0.213
H8 1.223 -1.295 0.271

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44362.37190.96602.09792.10323.36472.5337
C21.44361.49142.00791.09191.08762.23412.2174
C32.37191.49143.22952.12912.12491.07131.0696
H40.96602.00793.22952.34492.43374.16273.4680
H52.09791.09192.12912.34491.74662.68152.8047
H62.10321.08762.12492.43371.74662.50993.0277
H73.36472.23411.07134.16272.68152.50991.8542
H82.53372.21741.06963.46802.80473.02771.8542

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 107.817 O1 C2 H5 110.901
O1 C2 H6 111.608 C2 O1 H4 111.339
C2 C3 H7 120.435 C2 C3 H8 119.033
C3 C2 H5 110.045 C3 C2 H6 109.965
H5 C2 H6 106.518 H7 C3 H8 120.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.680      
2 C -0.132      
3 C -0.385      
4 H 0.374      
5 H 0.194      
6 H 0.196      
7 H 0.197      
8 H 0.236      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.174 2.002 0.227 2.023
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.628 -2.117 -0.091
y -2.117 -19.160 -0.264
z -0.091 -0.264 -20.316
Traceless
 xyz
x 4.109 -2.117 -0.091
y -2.117 -1.188 -0.264
z -0.091 -0.264 -2.921
Polar
3z2-r2-5.843
x2-y23.532
xy-2.117
xz-0.091
yz-0.264


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> 50.425
(<r2>)1/2 7.101