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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: PBE1PBE/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 PBE1PBE/3-21G
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at PBE1PBE/3-21G
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBE1PBE/3-21G
 hartrees
Energy at 0K-208.981627
Energy at 298.15K-208.991006
HF Energy-208.981627
Nuclear repulsion energy134.853484
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/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 3435 5.01      
2 A 3469 3331 0.56      
3 A 3205 3078 111.34      
4 A 3139 3015 28.82      
5 A 3111 2988 52.04      
6 A 3045 2925 55.27      
7 A 2970 2852 88.73      
8 A 1713 1646 31.43      
9 A 1581 1519 1.30      
10 A 1546 1485 37.04      
11 A 1509 1449 116.21      
12 A 1421 1364 1.11      
13 A 1400 1345 4.90      
14 A 1343 1290 2.12      
15 A 1272 1222 24.52      
16 A 1198 1150 11.59      
17 A 1095 1052 10.71      
18 A 1062 1020 51.36      
19 A 1013 973 1.15      
20 A 914 878 38.93      
21 A 888 853 14.69      
22 A 842 809 181.35      
23 A 752 723 113.64      
24 A 566 544 9.69      
25 A 356 342 3.35      
26 A 312 300 11.56      
27 A 205 197 11.49      

Unscaled Zero Point Vibrational Energy (zpe) 21751.7 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 20890.3 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/3-21G
ABC
0.44438 0.20519 0.15942

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.294 -0.549 0.124
C2 -0.621 0.720 -0.244
C3 0.835 0.576 0.239
O4 1.298 -0.723 -0.162
H5 -1.579 -0.572 1.105
H6 -2.077 -0.788 -0.484
H7 -1.097 1.625 0.159
H8 -0.617 0.775 -1.337
H9 1.467 1.345 -0.216
H10 0.859 0.718 1.335
H11 0.432 -1.247 -0.101

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.48312.41142.61401.02221.01962.18372.08483.36582.77681.8753
C21.48311.54102.40252.09972.11001.09941.09452.17942.16452.2356
C32.41141.54101.43652.81043.29652.20032.15291.09471.10541.8981
O42.61402.40251.43653.14783.39153.36982.70082.07632.12411.0144
H51.02222.09972.81043.14781.67942.44082.95063.83432.76832.4403
H61.01962.11003.29653.39151.67942.68282.30274.14523.76832.5794
H72.18371.09942.20033.36982.44082.68281.78642.60612.45663.2643
H82.08481.09452.15292.70082.95062.30271.78642.43403.05382.5918
H93.36582.17941.09472.07633.83434.14522.60612.43401.78072.7939
H102.77682.16451.10542.12412.76833.76832.45663.05381.78072.4713
H111.87532.23561.89811.01442.44032.57943.26432.59182.79392.4713

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 105.747 N1 C2 H7 114.654
N1 C2 H8 106.997 C2 N1 H5 112.582
C2 N1 H6 113.647 C2 C3 O4 107.531
C2 C3 H9 110.415 C2 C3 H10 108.633
C3 C2 H7 111.788 C3 C2 H8 108.351
C3 O4 H11 100.085 O4 C3 H9 109.481
O4 C3 H10 112.711 H5 N1 H6 110.670
H7 C2 H8 109.023 H9 C3 H10 108.073
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.721      
2 C -0.342      
3 C -0.151      
4 O -0.595      
5 H 0.302      
6 H 0.307      
7 H 0.201      
8 H 0.244      
9 H 0.216      
10 H 0.176      
11 H 0.363      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.715 1.270 0.514 3.960
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.643 3.449 0.284
y 3.449 -25.228 -0.448
z 0.284 -0.448 -23.956
Traceless
 xyz
x -1.051 3.449 0.284
y 3.449 -0.429 -0.448
z 0.284 -0.448 1.479
Polar
3z2-r22.959
x2-y2-0.415
xy3.449
xz0.284
yz-0.448


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.693 0.361 0.006
y 0.361 4.542 0.116
z 0.006 0.116 4.127


<r2> (average value of r2) Å2
<r2> 84.352
(<r2>)1/2 9.184