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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G*
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at HSEh1PBE/6-311G*
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HSEh1PBE/6-311G*
 hartrees
Energy at 0K-210.206319
Energy at 298.15K-210.215574
HF Energy-210.206319
Nuclear repulsion energy135.401581
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 HSEh1PBE/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 3693 3544 59.46      
2 A 3631 3485 1.35      
3 A 3544 3401 0.36      
4 A 3107 2981 53.68      
5 A 3096 2971 34.52      
6 A 3005 2884 86.29      
7 A 2960 2840 88.83      
8 A 1715 1646 42.39      
9 A 1527 1465 0.45      
10 A 1506 1445 13.59      
11 A 1475 1415 98.04      
12 A 1420 1363 6.94      
13 A 1388 1332 2.35      
14 A 1342 1288 2.46      
15 A 1271 1220 26.59      
16 A 1206 1157 7.24      
17 A 1137 1091 71.45      
18 A 1093 1048 26.36      
19 A 1020 979 9.66      
20 A 945 907 73.91      
21 A 900 864 8.65      
22 A 839 805 91.45      
23 A 625 600 145.96      
24 A 545 523 11.37      
25 A 335 322 0.43      
26 A 284 273 13.55      
27 A 201 193 6.47      

Unscaled Zero Point Vibrational Energy (zpe) 21904.9 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 21019.9 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 HSEh1PBE/6-311G*
ABC
0.47923 0.19391 0.15714

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.336 -0.558 0.120
C2 -0.628 0.663 -0.263
C3 0.796 0.555 0.259
O4 1.374 -0.649 -0.167
H5 -1.637 -0.510 1.087
H6 -2.162 -0.699 -0.445
H7 -1.104 1.591 0.087
H8 -0.593 0.697 -1.356
H9 1.411 1.379 -0.114
H10 0.787 0.625 1.362
H11 0.653 -1.294 -0.104

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46232.40922.72651.01321.01092.16182.07443.36892.72902.1324
C21.46231.52062.39542.05282.05971.10041.09412.16562.15462.3437
C32.40921.52061.40222.78173.28942.17112.13531.09351.10461.8895
O42.72652.39541.40223.26423.54683.35022.66332.02942.07490.9689
H51.01322.05282.78173.26421.63052.38692.91693.78102.69062.6972
H61.01092.05973.28943.54681.63052.57892.28844.14623.70352.8967
H72.16181.10042.17113.35022.38692.57891.77302.53132.47673.3830
H82.07441.09412.13532.66332.91692.28841.77302.45433.04892.6606
H93.36892.16561.09352.02943.78104.14622.53132.45431.77062.7780
H102.72902.15461.10462.07492.69063.70352.47673.04891.77062.4181
H112.13242.34371.88950.96892.69722.89673.38302.66062.77802.4181

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.718 N1 C2 H7 114.299
N1 C2 H8 107.602 C2 N1 H5 110.735
C2 N1 H6 111.470 C2 C3 O4 110.013
C2 C3 H9 110.817 C2 C3 H10 109.298
C3 C2 H7 110.843 C3 C2 H8 108.401
C3 O4 H11 104.174 O4 C3 H9 108.182
O4 C3 H10 111.179 H5 N1 H6 107.324
H7 C2 H8 107.794 H9 C3 H10 107.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.797      
2 C -0.360      
3 C -0.173      
4 O -0.571      
5 H 0.332      
6 H 0.344      
7 H 0.204      
8 H 0.229      
9 H 0.215      
10 H 0.180      
11 H 0.397      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.144 1.081 0.586 3.376
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.275 2.319 0.309
y 2.319 -25.497 -0.293
z 0.309 -0.293 -24.490
Traceless
 xyz
x -1.282 2.319 0.309
y 2.319 -0.114 -0.293
z 0.309 -0.293 1.397
Polar
3z2-r22.793
x2-y2-0.779
xy2.319
xz0.309
yz-0.293


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.449 0.212 0.042
y 0.212 5.218 0.063
z 0.042 0.063 4.834


<r2> (average value of r2) Å2
<r2> 85.611
(<r2>)1/2 9.253