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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: HF/aug-cc-pVDZ

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-209.144685
Energy at 298.15K-209.153945
HF Energy-209.144685
Nuclear repulsion energy134.639616
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 HF/aug-cc-pVDZ
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 4134 3764 69.21      
2 A 3814 3473 5.00      
3 A 3728 3395 1.04      
4 A 3237 2948 61.64      
5 A 3223 2935 42.12      
6 A 3141 2860 99.07      
7 A 3126 2847 53.81      
8 A 1779 1620 34.67      
9 A 1618 1473 0.62      
10 A 1605 1462 4.80      
11 A 1565 1426 45.53      
12 A 1519 1384 28.91      
13 A 1473 1341 9.61      
14 A 1426 1298 3.56      
15 A 1350 1230 32.39      
16 A 1270 1156 8.69      
17 A 1214 1105 74.94      
18 A 1154 1051 31.55      
19 A 1082 985 15.87      
20 A 1001 911 59.75      
21 A 937 854 22.46      
22 A 885 806 83.87      
23 A 564 513 27.22      
24 A 485 442 132.70      
25 A 342 311 2.47      
26 A 276 251 10.78      
27 A 187 171 4.82      

Unscaled Zero Point Vibrational Energy (zpe) 23067.0 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 21004.8 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 HF/aug-cc-pVDZ
ABC
0.50304 0.18062 0.15141

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.399 -0.555 0.118
C2 -0.637 0.624 -0.283
C3 0.772 0.540 0.282
O4 1.452 -0.596 -0.172
H5 -1.675 -0.500 1.081
H6 -2.234 -0.657 -0.425
H7 -1.095 1.566 0.035
H8 -0.577 0.634 -1.371
H9 1.350 1.409 -0.031
H10 0.730 0.548 1.378
H11 0.864 -1.333 -0.107

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45982.43662.86581.00321.00142.14452.07453.38102.70812.4029
C21.45981.51982.42152.04932.05241.09561.08972.15072.15192.4721
C32.43661.51981.40062.77553.31182.14462.13601.08891.09631.9156
O42.86582.42151.40063.36983.69523.34812.65882.01242.05760.9452
H51.00322.04932.77553.36981.61392.38692.91543.74482.63942.9235
H61.00142.05243.31183.69521.61392.54012.30324.15523.67223.1865
H72.14451.09562.14463.34812.38692.54011.76542.45122.48393.5021
H82.07451.08972.13602.65882.91542.30321.76542.47233.04502.7467
H93.38102.15071.08892.01243.74484.15522.45122.47231.76312.7854
H102.70812.15191.09632.05762.63943.67222.48393.04501.76312.3998
H112.40292.47211.91560.94522.92353.18653.50212.74672.78542.3998

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 109.712 N1 C2 H7 113.348
N1 C2 H8 108.040 C2 N1 H5 111.267
C2 N1 H6 111.652 C2 C3 O4 111.967
C2 C3 H9 109.962 C2 C3 H10 109.622
C3 C2 H7 109.095 C3 C2 H8 108.763
C3 O4 H11 107.912 O4 C3 H9 107.208
O4 C3 H10 110.393 H5 N1 H6 107.245
H7 C2 H8 107.771 H9 C3 H10 107.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.477      
2 C 0.613      
3 C 0.961      
4 O -0.677      
5 H 0.021      
6 H -0.026      
7 H -0.078      
8 H -0.178      
9 H -0.159      
10 H -0.163      
11 H 0.163      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.723 1.093 0.661 3.008
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.160 1.519 0.565
y 1.519 -25.507 -0.292
z 0.565 -0.292 -24.677
Traceless
 xyz
x -2.068 1.519 0.565
y 1.519 0.412 -0.292
z 0.565 -0.292 1.656
Polar
3z2-r23.311
x2-y2-1.653
xy1.519
xz0.565
yz-0.292


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.970 0.142 -0.002
y 0.142 5.807 0.031
z -0.002 0.031 5.284


<r2> (average value of r2) Å2
<r2> 88.217
(<r2>)1/2 9.392