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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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 mPW1PW91/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-210.353851
Energy at 298.15K-210.363033
HF Energy-210.353851
Nuclear repulsion energy135.251326
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 mPW1PW91/6-31G(2df,p)
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 3759 3588 74.78      
2 A 3646 3480 4.25      
3 A 3555 3394 0.85      
4 A 3107 2966 37.50      
5 A 3093 2953 34.91      
6 A 3011 2875 67.97      
7 A 2963 2829 73.53      
8 A 1662 1587 28.20      
9 A 1518 1449 0.20      
10 A 1498 1430 8.84      
11 A 1463 1397 87.99      
12 A 1413 1349 11.45      
13 A 1382 1319 2.50      
14 A 1334 1273 2.73      
15 A 1263 1206 24.23      
16 A 1204 1149 3.52      
17 A 1139 1087 67.78      
18 A 1093 1044 30.62      
19 A 1014 969 8.44      
20 A 941 898 52.28      
21 A 896 855 7.49      
22 A 829 791 85.04      
23 A 583 556 108.75      
24 A 538 513 11.61      
25 A 326 311 0.79      
26 A 276 264 12.86      
27 A 189 181 6.71      

Unscaled Zero Point Vibrational Energy (zpe) 21846.4 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 20856.7 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 mPW1PW91/6-31G(2df,p)
ABC
0.48289 0.19168 0.15602

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.345 -0.561 0.116
C2 -0.632 0.657 -0.263
C3 0.795 0.552 0.260
O4 1.388 -0.643 -0.167
H5 -1.621 -0.520 1.090
H6 -2.191 -0.671 -0.425
H7 -1.101 1.587 0.091
H8 -0.600 0.696 -1.356
H9 1.397 1.388 -0.109
H10 0.782 0.624 1.363
H11 0.669 -1.286 -0.121

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46112.41582.74821.01281.01072.16222.07443.37132.73492.1529
C21.46111.52352.40402.04772.05391.10011.09432.16242.15472.3429
C32.41581.52351.40062.76993.29832.16642.13991.09441.10461.8817
O42.74822.40401.40063.26283.58813.35152.67582.03122.07650.9664
H51.01282.04772.76993.26281.62572.38942.91623.76642.67522.7006
H61.01072.05393.29833.58811.62572.56002.29474.14863.70272.9407
H72.16221.10012.16643.35152.38942.56001.77152.51392.46733.3813
H82.07441.09432.13992.67582.91622.29471.77152.45393.05052.6585
H93.37132.16241.09442.03123.76644.14862.51392.45391.76842.7715
H102.73492.15471.10462.07652.67523.70272.46733.05051.76842.4216
H112.15292.34291.88170.96642.70062.94073.38132.65852.77152.4216

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.058 N1 C2 H7 114.441
N1 C2 H8 107.673 C2 N1 H5 110.416
C2 N1 H6 111.080 C2 C3 O4 110.531
C2 C3 H9 110.302 C2 C3 H10 109.099
C3 C2 H7 110.285 C3 C2 H8 108.551
C3 O4 H11 103.793 O4 C3 H9 108.372
O4 C3 H10 111.422 H5 N1 H6 106.923
H7 C2 H8 107.668 H9 C3 H10 107.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.578      
2 C -0.212      
3 C -0.061      
4 O -0.455      
5 H 0.257      
6 H 0.261      
7 H 0.113      
8 H 0.143      
9 H 0.129      
10 H 0.098      
11 H 0.305      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.814 0.959 0.525 3.019
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.492 2.003 0.231
y 2.003 -25.047 -0.316
z 0.231 -0.316 -24.019
Traceless
 xyz
x -0.958 2.003 0.231
y 2.003 -0.292 -0.316
z 0.231 -0.316 1.250
Polar
3z2-r22.500
x2-y2-0.444
xy2.003
xz0.231
yz-0.316


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.471 0.251 0.014
y 0.251 5.156 0.033
z 0.014 0.033 4.774


<r2> (average value of r2) Å2
<r2> 85.642
(<r2>)1/2 9.254