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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at BLYP/6-311G*
 hartrees
Energy at 0K-210.350207
Energy at 298.15K-210.359296
HF Energy-210.350207
Nuclear repulsion energy133.419190
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 BLYP/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 3479 3470 42.59      
2 A 3462 3453 0.15      
3 A 3380 3372 2.78      
4 A 3000 2992 56.64      
5 A 2990 2982 37.33      
6 A 2890 2883 103.06      
7 A 2843 2836 97.48      
8 A 1666 1661 32.89      
9 A 1486 1482 0.09      
10 A 1467 1463 9.41      
11 A 1429 1426 96.34      
12 A 1374 1371 4.16      
13 A 1344 1340 2.04      
14 A 1295 1292 2.53      
15 A 1227 1224 22.98      
16 A 1162 1159 13.87      
17 A 1053 1050 23.58      
18 A 1016 1014 43.84      
19 A 981 979 5.70      
20 A 906 904 80.64      
21 A 844 842 12.29      
22 A 804 802 77.02      
23 A 606 604 135.13      
24 A 528 527 10.80      
25 A 321 320 0.29      
26 A 270 269 14.15      
27 A 187 186 6.74      

Unscaled Zero Point Vibrational Energy (zpe) 21003.2 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 20950.7 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 BLYP/6-311G*
ABC
0.46608 0.18758 0.15195

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.358 -0.571 0.122
C2 -0.639 0.673 -0.266
C3 0.804 0.567 0.262
O4 1.402 -0.657 -0.169
H5 -1.683 -0.506 1.091
H6 -2.186 -0.710 -0.461
H7 -1.120 1.605 0.089
H8 -0.609 0.705 -1.366
H9 1.422 1.393 -0.120
H10 0.797 0.641 1.372
H11 0.672 -1.311 -0.087

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.48792.44752.77671.02421.02192.18892.09793.41252.77012.1710
C21.48791.54082.43822.07892.08351.10781.10022.18852.17842.3848
C32.44751.54081.42902.83333.33092.19342.16041.10011.11201.9150
O42.77672.43821.42903.33643.60033.39802.70792.05102.10400.9835
H51.02422.07892.83333.33641.64352.40322.94193.83642.74702.7541
H61.02192.08353.33093.60031.64352.60672.30354.19003.75212.9447
H72.18891.10782.19343.39802.40322.60671.78562.55982.49933.4275
H82.09791.10022.16042.70792.94192.30351.78562.48023.07792.7097
H93.41252.18851.10012.05103.83644.19002.55982.48021.78382.8066
H102.77012.17841.11202.10402.74703.75212.49933.07791.78382.4404
H112.17102.38481.91500.98352.75412.94473.42752.70972.80662.4404

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.805 N1 C2 H7 114.182
N1 C2 H8 107.365 C2 N1 H5 110.328
C2 N1 H6 110.858 C2 C3 O4 110.306
C2 C3 H9 110.818 C2 C3 H10 109.339
C3 C2 H7 110.755 C3 C2 H8 108.624
C3 O4 H11 103.535 O4 C3 H9 107.669
O4 C3 H10 111.181 H5 N1 H6 106.876
H7 C2 H8 107.940 H9 C3 H10 107.488
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.725      
2 C -0.305      
3 C -0.138      
4 O -0.534      
5 H 0.305      
6 H 0.316      
7 H 0.175      
8 H 0.198      
9 H 0.189      
10 H 0.155      
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
  -3.086 1.059 0.566 3.311
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.608 2.233 0.297
y 2.233 -25.955 -0.285
z 0.297 -0.285 -24.981
Traceless
 xyz
x -1.141 2.233 0.297
y 2.233 -0.160 -0.285
z 0.297 -0.285 1.301
Polar
3z2-r22.602
x2-y2-0.653
xy2.233
xz0.297
yz-0.285


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.905 0.183 0.036
y 0.183 5.566 0.079
z 0.036 0.079 5.092


<r2> (average value of r2) Å2
<r2> 88.095
(<r2>)1/2 9.386