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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: PBE1PBE/6-31G*

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 PBE1PBE/6-31G*
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at PBE1PBE/6-31G*
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBE1PBE/6-31G*
 hartrees
Energy at 0K-210.137258
Energy at 298.15K-210.146499
HF Energy-210.137258
Nuclear repulsion energy135.285463
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 PBE1PBE/6-31G*
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 3662 3480 84.19      
2 A 3628 3448 2.56      
3 A 3532 3357 0.56      
4 A 3125 2970 41.69      
5 A 3113 2959 34.59      
6 A 3024 2874 73.91      
7 A 2975 2827 82.59      
8 A 1700 1615 35.28      
9 A 1544 1467 0.10      
10 A 1522 1447 8.61      
11 A 1483 1409 104.74      
12 A 1428 1357 11.26      
13 A 1397 1327 1.95      
14 A 1346 1279 2.63      
15 A 1275 1212 25.20      
16 A 1213 1153 4.02      
17 A 1148 1091 73.51      
18 A 1102 1048 25.36      
19 A 1024 973 10.42      
20 A 955 907 70.69      
21 A 905 860 7.25      
22 A 847 805 89.50      
23 A 622 591 140.59      
24 A 549 521 9.72      
25 A 333 317 0.64      
26 A 286 272 15.12      
27 A 198 188 7.13      

Unscaled Zero Point Vibrational Energy (zpe) 21968.2 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 20876.4 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 PBE1PBE/6-31G*
ABC
0.47874 0.19374 0.15694

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.335 -0.561 0.118
C2 -0.630 0.664 -0.261
C3 0.798 0.554 0.259
O4 1.375 -0.650 -0.168
H5 -1.621 -0.517 1.092
H6 -2.178 -0.684 -0.433
H7 -1.104 1.593 0.095
H8 -0.600 0.702 -1.356
H9 1.409 1.382 -0.118
H10 0.790 0.630 1.363
H11 0.637 -1.285 -0.111

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46222.41052.72611.01661.01442.16592.07533.37002.73512.1129
C21.46221.52432.39932.05112.05911.10231.09572.16722.15762.3296
C32.41051.52431.40172.77393.29652.17362.14091.09581.10661.8830
O42.72612.39931.40173.25323.56283.35362.67222.03282.07980.9755
H51.01662.05112.77393.25321.63172.39002.91943.77532.68362.6715
H61.01442.05913.29653.56281.63172.57222.29464.15133.70902.8961
H72.16591.10232.17363.35362.39002.57221.77572.53112.47363.3701
H82.07531.09572.14092.67222.91942.29461.77572.45553.05392.6515
H93.37002.16721.09582.03283.77534.15132.53112.45551.77242.7767
H102.73512.15761.10662.07982.68363.70902.47363.05391.77242.4218
H112.11292.32961.88300.97552.67152.89613.37012.65152.77672.4218

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.617 N1 C2 H7 114.523
N1 C2 H8 107.587 C2 N1 H5 110.381
C2 N1 H6 111.196 C2 C3 O4 110.102
C2 C3 H9 110.543 C2 C3 H10 109.156
C3 C2 H7 110.666 C3 C2 H8 108.490
C3 O4 H11 103.305 O4 C3 H9 108.348
O4 C3 H10 111.482 H5 N1 H6 106.910
H7 C2 H8 107.777 H9 C3 H10 107.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.785      
2 C -0.238      
3 C -0.058      
4 O -0.643      
5 H 0.327      
6 H 0.335      
7 H 0.152      
8 H 0.185      
9 H 0.167      
10 H 0.133      
11 H 0.425      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.109 1.093 0.575 3.346
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.638 2.183 0.257
y 2.183 -25.267 -0.336
z 0.257 -0.336 -24.218
Traceless
 xyz
x -0.896 2.183 0.257
y 2.183 -0.339 -0.336
z 0.257 -0.336 1.234
Polar
3z2-r22.469
x2-y2-0.372
xy2.183
xz0.257
yz-0.336


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.127 0.273 -0.008
y 0.273 4.898 0.051
z -0.008 0.051 4.541


<r2> (average value of r2) Å2
<r2> 85.440
(<r2>)1/2 9.243