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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at TPSSh/3-21G*
 hartrees
Energy at 0K-209.229247
Energy at 298.15K-209.238558
HF Energy-209.229247
Nuclear repulsion energy134.001382
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 TPSSh/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 3499 3379 0.90      
2 A 3396 3280 0.36      
3 A 3123 3016 62.35      
4 A 3115 3008 38.27      
5 A 3083 2977 87.70      
6 A 3013 2910 70.25      
7 A 2936 2835 101.79      
8 A 1709 1650 23.90      
9 A 1580 1526 1.01      
10 A 1546 1493 21.72      
11 A 1501 1450 125.97      
12 A 1411 1363 1.53      
13 A 1387 1339 3.91      
14 A 1331 1286 2.08      
15 A 1261 1217 22.68      
16 A 1181 1141 13.48      
17 A 1064 1027 3.54      
18 A 1026 991 46.06      
19 A 994 960 4.12      
20 A 903 872 46.92      
21 A 863 833 15.41      
22 A 825 797 157.21      
23 A 751 725 93.40      
24 A 549 530 9.78      
25 A 354 341 3.30      
26 A 305 294 12.22      
27 A 205 198 10.45      

Unscaled Zero Point Vibrational Energy (zpe) 21453.7 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 20717.8 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 TPSSh/3-21G*
ABC
0.43754 0.20279 0.15752

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.298 -0.561 0.126
C2 -0.624 0.726 -0.251
C3 0.836 0.584 0.246
O4 1.309 -0.726 -0.165
H5 -1.599 -0.558 1.108
H6 -2.096 -0.781 -0.479
H7 -1.111 1.629 0.146
H8 -0.617 0.769 -1.345
H9 1.472 1.351 -0.205
H10 0.853 0.718 1.344
H11 0.436 -1.251 -0.094

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.50012.42402.62861.02781.02532.19742.09633.38232.78261.8791
C21.50011.54902.41952.10882.11811.10021.09452.18872.17382.2486
C32.42401.54901.45232.82403.31392.21162.16221.09471.10601.9083
O42.62862.41951.45233.17943.42013.39112.70852.08422.13831.0215
H51.02782.10882.82403.17941.67842.43852.95723.84782.77382.4632
H61.02532.11813.31393.42011.67842.67712.31064.16583.77662.6038
H72.19741.10022.21163.39112.43852.67711.79092.62192.47343.2777
H82.09631.09452.16222.70852.95722.31061.79092.45013.06432.5985
H93.38232.18871.09472.08423.84784.16582.62192.45011.78452.8034
H102.78262.17381.10602.13832.77383.77662.47343.06431.78452.4738
H111.87912.24861.90831.02152.46322.60383.27772.59852.80342.4738

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 105.302 N1 C2 H7 114.483
N1 C2 H8 106.755 C2 N1 H5 111.707
C2 N1 H6 112.656 C2 C3 O4 107.402
C2 C3 H9 110.589 C2 C3 H10 108.775
C3 C2 H7 112.085 C3 C2 H8 108.535
C3 O4 H11 99.493 O4 C3 H9 109.022
O4 C3 H10 112.701 H5 N1 H6 109.670
H7 C2 H8 109.376 H9 C3 H10 108.360
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.686      
2 C -0.323      
3 C -0.140      
4 O -0.576      
5 H 0.288      
6 H 0.294      
7 H 0.189      
8 H 0.233      
9 H 0.205      
10 H 0.166      
11 H 0.350      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.656 1.319 0.514 3.920
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.887 0.362 -0.001
y 0.362 4.669 0.124
z -0.001 0.124 4.212


<r2> (average value of r2) Å2
<r2> 85.203
(<r2>)1/2 9.231