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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYP/6-31+G**

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/6-31+G**
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/6-31+G**
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYP/6-31+G**
 hartrees
Energy at 0K-210.412950
Energy at 298.15K-210.422023
HF Energy-210.412950
Nuclear repulsion energy133.958032
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/6-31+G**
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 3725 3592 67.56      
2 A 3611 3482 5.79      
3 A 3518 3392 0.31      
4 A 3094 2983 42.86      
5 A 3084 2973 28.91      
6 A 2989 2882 88.15      
7 A 2966 2859 65.87      
8 A 1662 1602 37.82      
9 A 1513 1458 1.36      
10 A 1501 1447 4.66      
11 A 1436 1385 58.44      
12 A 1403 1353 15.83      
13 A 1363 1314 6.66      
14 A 1323 1276 4.17      
15 A 1246 1202 25.77      
16 A 1183 1141 10.35      
17 A 1105 1065 52.37      
18 A 1062 1024 48.11      
19 A 1000 965 6.82      
20 A 917 884 60.71      
21 A 875 844 15.93      
22 A 810 781 113.90      
23 A 560 540 123.18      
24 A 527 508 30.76      
25 A 323 311 0.45      
26 A 263 253 10.78      
27 A 173 166 6.09      

Unscaled Zero Point Vibrational Energy (zpe) 21614.8 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 20841.0 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/6-31+G**
ABC
0.47995 0.18521 0.15191

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.373 -0.560 0.122
C2 -0.639 0.654 -0.272
C3 0.789 0.559 0.267
O4 1.422 -0.635 -0.167
H5 -1.683 -0.513 1.088
H6 -2.190 -0.716 -0.458
H7 -1.105 1.590 0.073
H8 -0.602 0.680 -1.366
H9 1.391 1.399 -0.094
H10 0.772 0.609 1.370
H11 0.743 -1.327 -0.101

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47172.43882.81061.01671.01462.16752.08423.39442.74322.2608
C21.47171.52922.43242.07422.07791.10181.09522.16942.16492.4204
C32.43881.52921.41922.81763.32132.16572.14931.09471.10391.9221
O42.81062.43241.41923.35213.62513.37562.69512.03572.08160.9723
H51.01672.07422.81763.35211.64022.40622.93533.80882.71452.8218
H61.01462.07793.32133.62511.64022.60352.30094.17513.72493.0172
H72.16751.10182.16573.37562.40622.60351.77532.50872.48363.4574
H82.08421.09522.14932.69512.93532.30091.77532.47153.06262.7270
H93.39442.16941.09472.03573.80884.17512.50872.47151.77492.8023
H102.74322.16491.10392.08162.71453.72492.48363.06261.77492.4317
H112.26082.42041.92210.97232.82183.01723.45742.72702.80232.4317

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.699 N1 C2 H7 113.976
N1 C2 H8 107.665 C2 N1 H5 111.623
C2 N1 H6 112.077 C2 C3 O4 111.119
C2 C3 H9 110.441 C2 C3 H10 109.547
C3 C2 H7 109.735 C3 C2 H8 108.831
C3 O4 H11 105.446 O4 C3 H9 107.443
O4 C3 H10 110.559 H5 N1 H6 107.704
H7 C2 H8 107.810 H9 C3 H10 107.655
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.670      
2 C -0.268      
3 C -0.014      
4 O -0.519      
5 H 0.289      
6 H 0.291      
7 H 0.127      
8 H 0.152      
9 H 0.135      
10 H 0.113      
11 H 0.365      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.041 1.238 0.611 3.340
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.417 2.259 0.563
y 2.259 -26.063 -0.291
z 0.563 -0.291 -25.042
Traceless
 xyz
x -1.865 2.259 0.563
y 2.259 0.167 -0.291
z 0.563 -0.291 1.698
Polar
3z2-r23.396
x2-y2-1.354
xy2.259
xz0.563
yz-0.291


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.140 0.065 0.017
y 0.065 5.946 0.076
z 0.017 0.076 5.346


<r2> (average value of r2) Å2
<r2> 88.272
(<r2>)1/2 9.395