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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYP/aug-cc-pVTZ

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 B3LYP/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-210.483173
Energy at 298.15K-210.492213
HF Energy-210.483173
Nuclear repulsion energy134.172499
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 B3LYP/aug-cc-pVTZ
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 3728 3607 59.28      
2 A 3585 3469 5.12      
3 A 3503 3390 0.55      
4 A 3074 2974 38.66      
5 A 3063 2964 27.61      
6 A 2976 2879 79.26      
7 A 2952 2856 58.68      
8 A 1655 1602 27.53      
9 A 1509 1460 1.13      
10 A 1498 1449 4.98      
11 A 1433 1386 51.09      
12 A 1405 1359 11.15      
13 A 1365 1320 8.27      
14 A 1324 1281 3.10      
15 A 1249 1209 27.04      
16 A 1183 1145 9.28      
17 A 1098 1063 44.02      
18 A 1055 1020 50.33      
19 A 1001 968 7.52      
20 A 918 888 47.84      
21 A 871 842 14.32      
22 A 805 779 92.27      
23 A 540 522 50.56      
24 A 506 490 75.48      
25 A 319 309 0.84      
26 A 253 245 9.96      
27 A 167 162 5.95      

Unscaled Zero Point Vibrational Energy (zpe) 21516.5 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 20817.2 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 B3LYP/aug-cc-pVTZ
ABC
0.48622 0.18400 0.15175

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.379 -0.559 0.121
C2 -0.637 0.644 -0.275
C3 0.782 0.556 0.270
O4 1.433 -0.625 -0.166
H5 -1.683 -0.506 1.086
H6 -2.203 -0.698 -0.449
H7 -1.100 1.581 0.059
H8 -0.594 0.666 -1.365
H9 1.376 1.402 -0.078
H10 0.758 0.598 1.369
H11 0.769 -1.326 -0.109

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46872.43722.82731.01271.01072.15952.07963.38812.73212.2922
C21.46871.52312.43042.06622.06981.09721.09092.16002.15622.4262
C32.43721.52311.41742.80523.31672.15392.14061.09051.09951.9201
O42.82732.43041.41743.35953.64683.36662.68552.02952.07590.9672
H51.01272.06622.80523.35951.63162.39792.92633.78842.69352.8473
H61.01072.06983.31673.64681.63162.58242.29904.16593.70783.0557
H72.15951.09722.15393.36662.39792.58241.76712.48692.47633.4602
H82.07961.09092.14062.68552.92632.29901.76712.46603.05062.7209
H93.38812.16001.09052.02953.78844.16592.48692.46601.76692.7948
H102.73212.15621.09952.07592.69353.70782.47633.05061.76692.4264
H112.29222.42621.92010.96722.84733.05573.46022.72092.79482.4264

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 109.084 N1 C2 H7 113.838
N1 C2 H8 107.759 C2 N1 H5 111.418
C2 N1 H6 111.856 C2 C3 O4 111.435
C2 C3 H9 110.372 C2 C3 H10 109.547
C3 C2 H7 109.499 C3 C2 H8 108.821
C3 O4 H11 105.708 O4 C3 H9 107.326
O4 C3 H10 110.495 H5 N1 H6 107.485
H7 C2 H8 107.718 H9 C3 H10 107.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.363      
2 C -0.055      
3 C -0.094      
4 O -0.544      
5 H 0.044      
6 H 0.036      
7 H 0.217      
8 H 0.207      
9 H 0.258      
10 H 0.145      
11 H 0.150      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.765 1.114 0.553 3.031
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.235 2.001 0.505
y 2.001 -25.970 -0.256
z 0.505 -0.256 -25.022
Traceless
 xyz
x -1.739 2.001 0.505
y 2.001 0.158 -0.256
z 0.505 -0.256 1.581
Polar
3z2-r23.162
x2-y2-1.264
xy2.001
xz0.505
yz-0.256


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.800 0.071 -0.001
y 0.071 6.540 0.072
z -0.001 0.072 5.853


<r2> (average value of r2) Å2
<r2> 88.223
(<r2>)1/2 9.393