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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: HSEh1PBE/3-21G

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/3-21G
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at HSEh1PBE/3-21G
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HSEh1PBE/3-21G
 hartrees
Energy at 0K-208.999221
Energy at 298.15K-209.008595
HF Energy-208.999221
Nuclear repulsion energy134.829932
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/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 3576 3444 4.69      
2 A 3469 3341 0.48      
3 A 3215 3097 107.54      
4 A 3139 3024 29.37      
5 A 3112 2998 50.04      
6 A 3045 2933 57.08      
7 A 2971 2862 88.71      
8 A 1715 1652 30.99      
9 A 1582 1524 1.17      
10 A 1548 1491 31.88      
11 A 1509 1453 118.92      
12 A 1422 1370 1.13      
13 A 1402 1351 4.73      
14 A 1345 1295 2.16      
15 A 1274 1227 24.35      
16 A 1199 1155 11.76      
17 A 1094 1054 10.09      
18 A 1059 1020 51.55      
19 A 1013 976 1.06      
20 A 914 880 37.19      
21 A 888 855 13.82      
22 A 834 804 187.11      
23 A 750 723 112.24      
24 A 566 545 10.07      
25 A 355 342 3.14      
26 A 311 299 11.70      
27 A 206 198 11.36      

Unscaled Zero Point Vibrational Energy (zpe) 21755.3 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 20956.9 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/3-21G
ABC
0.44518 0.20462 0.15921

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.297 -0.550 0.124
C2 -0.621 0.718 -0.245
C3 0.833 0.576 0.240
O4 1.302 -0.721 -0.162
H5 -1.579 -0.573 1.105
H6 -2.081 -0.787 -0.482
H7 -1.097 1.624 0.155
H8 -0.616 0.772 -1.338
H9 1.463 1.348 -0.213
H10 0.855 0.716 1.336
H11 0.441 -1.251 -0.102

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.48252.41182.62011.02171.01912.18322.08443.36612.77501.8870
C21.48251.53982.40352.09912.10941.09931.09422.17812.16312.2412
C32.41181.53981.43692.80873.29712.19802.15161.09431.10511.8998
O42.62012.40351.43693.15163.39893.37002.70022.07562.12391.0132
H51.02172.09912.80873.15161.67862.44182.95023.83202.76412.4492
H61.01912.10943.29713.39891.67862.68082.30324.14613.76612.5919
H72.18321.09932.19803.37002.44182.68081.78522.60142.45533.2705
H82.08441.09422.15162.70022.95022.30321.78522.43383.05252.5951
H93.36612.17811.09432.07563.83204.14612.60142.43381.77982.7948
H102.77502.16311.10512.12392.76413.76612.45533.05251.77982.4717
H111.88702.24121.89981.01322.44922.59193.27052.59512.79482.4717

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 105.863 N1 C2 H7 114.667
N1 C2 H8 107.019 C2 N1 H5 112.607
C2 N1 H6 113.667 C2 C3 O4 107.641
C2 C3 H9 110.418 C2 C3 H10 108.624
C3 C2 H7 111.701 C3 C2 H8 108.359
C3 O4 H11 100.245 O4 C3 H9 109.429
O4 C3 H10 112.691 H5 N1 H6 110.669
H7 C2 H8 108.959 H9 C3 H10 108.042
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.715      
2 C -0.337      
3 C -0.147      
4 O -0.593      
5 H 0.299      
6 H 0.305      
7 H 0.198      
8 H 0.242      
9 H 0.213      
10 H 0.174      
11 H 0.360      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.695 1.252 0.515 3.935
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.652 3.414 0.284
y 3.414 -25.201 -0.447
z 0.284 -0.447 -23.954
Traceless
 xyz
x -1.074 3.414 0.284
y 3.414 -0.398 -0.447
z 0.284 -0.447 1.472
Polar
3z2-r22.944
x2-y2-0.451
xy3.414
xz0.284
yz-0.447


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.688 0.360 0.006
y 0.360 4.542 0.115
z 0.006 0.115 4.122


<r2> (average value of r2) Å2
<r2> 84.427
(<r2>)1/2 9.188