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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 3 yes C1 OH in 1A

Conformer 1 (CS)

Jump to S1C2 S1C3
Vibrational Frequencies calculated at HF/6-311G*
Rotational Constants (cm-1) from geometry optimized at HF/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at HF/6-311G*
Rotational Constants (cm-1) from geometry optimized at HF/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-209.148831
Energy at 298.15K-209.158167
HF Energy-209.148831
Nuclear repulsion energy135.291649
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/6-311G*
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 4128 3734 53.81      
2 A 3828 3462 0.89      
3 A 3752 3393 0.37      
4 A 3250 2940 77.17      
5 A 3232 2923 53.07      
6 A 3149 2848 111.42      
7 A 3131 2832 76.45      
8 A 1853 1676 43.65      
9 A 1655 1496 0.13      
10 A 1636 1480 4.37      
11 A 1590 1438 73.06      
12 A 1546 1398 27.43      
13 A 1505 1361 11.40      
14 A 1454 1315 3.28      
15 A 1371 1240 37.92      
16 A 1291 1167 15.69      
17 A 1225 1108 86.69      
18 A 1158 1048 18.27      
19 A 1099 994 27.16      
20 A 1026 928 84.17      
21 A 942 852 27.75      
22 A 910 823 73.81      
23 A 576 521 58.95      
24 A 524 474 147.74      
25 A 347 314 1.45      
26 A 285 258 12.06      
27 A 200 181 5.56      

Unscaled Zero Point Vibrational Energy (zpe) 23331.6 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 21101.1 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/6-311G*
ABC
0.49879 0.18519 0.15383

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.379 -0.554 0.121
C2 -0.632 0.635 -0.278
C3 0.780 0.543 0.276
O4 1.423 -0.609 -0.172
H5 -1.675 -0.489 1.073
H6 -2.197 -0.676 -0.437
H7 -1.099 1.567 0.042
H8 -0.579 0.649 -1.360
H9 1.370 1.391 -0.048
H10 0.747 0.565 1.367
H11 0.814 -1.324 -0.097

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45962.42622.81780.99900.99742.14112.06933.37142.70642.3347
C21.45961.51942.40512.04332.04731.09031.08412.15222.14742.4423
C32.42621.51941.39392.77963.29432.15242.12951.08291.09141.9047
O42.81782.40511.39393.34133.63033.33832.64662.00462.05070.9423
H50.99902.04332.77963.34131.60792.37122.90143.75022.65812.8748
H60.99742.04733.29433.63031.60792.54272.28614.14033.66863.0988
H72.14111.09032.15243.33832.37122.54271.75502.47672.48303.4701
H82.06931.08412.12952.64662.90142.28611.75502.46333.03352.7262
H93.37142.15221.08292.00463.75024.14032.47672.46331.75302.7719
H102.70642.14741.09142.05072.65813.66862.48303.03351.75302.3916
H112.33472.44231.90470.94232.87483.09883.47012.72622.77192.3916

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 109.050 N1 C2 H7 113.423
N1 C2 H8 107.970 C2 N1 H5 111.032
C2 N1 H6 111.478 C2 C3 O4 111.221
C2 C3 H9 110.471 C2 C3 H10 109.581
C3 C2 H7 110.038 C3 C2 H8 108.605
C3 O4 H11 107.669 O4 C3 H9 107.402
O4 C3 H10 110.620 H5 N1 H6 107.294
H7 C2 H8 107.626 H9 C3 H10 107.457
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.860      
2 C -0.269      
3 C -0.079      
4 O -0.672      
5 H 0.335      
6 H 0.347      
7 H 0.187      
8 H 0.212      
9 H 0.202      
10 H 0.166      
11 H 0.431      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.013 1.089 0.682 3.276
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.882 1.669 0.528
y 1.669 -25.156 -0.251
z 0.528 -0.251 -24.449
Traceless
 xyz
x -2.079 1.669 0.528
y 1.669 0.509 -0.251
z 0.528 -0.251 1.570
Polar
3z2-r23.140
x2-y2-1.726
xy1.669
xz0.528
yz-0.251


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.878 0.274 0.017
y 0.274 4.792 0.026
z 0.017 0.026 4.520


<r2> (average value of r2) Å2
<r2> 86.977
(<r2>)1/2 9.326