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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYP/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 B3LYP/6-311G*
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/6-311G*
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-210.436615
Energy at 298.15K-210.445807
HF Energy-210.436615
Nuclear repulsion energy134.550626
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/6-311G*
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 3666 3542 46.80      
2 A 3581 3460 0.31      
3 A 3499 3381 0.77      
4 A 3082 2978 56.92      
5 A 3072 2968 35.15      
6 A 2978 2878 93.85      
7 A 2939 2840 87.72      
8 A 1711 1653 38.21      
9 A 1528 1476 0.25      
10 A 1508 1458 8.08      
11 A 1465 1416 95.50      
12 A 1418 1370 6.48      
13 A 1386 1339 3.43      
14 A 1337 1292 2.44      
15 A 1265 1223 27.35      
16 A 1199 1158 12.82      
17 A 1108 1070 52.57      
18 A 1065 1029 30.65      
19 A 1014 980 10.05      
20 A 937 906 77.56      
21 A 879 850 12.78      
22 A 833 805 86.29      
23 A 603 583 147.57      
24 A 540 522 12.30      
25 A 330 319 0.38      
26 A 278 268 13.79      
27 A 192 186 6.45      

Unscaled Zero Point Vibrational Energy (zpe) 21705.5 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 20974.0 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/6-311G*
ABC
0.47690 0.18969 0.15431

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.353 -0.562 0.121
C2 -0.633 0.663 -0.266
C3 0.797 0.559 0.263
O4 1.394 -0.646 -0.168
H5 -1.665 -0.506 1.086
H6 -2.177 -0.702 -0.452
H7 -1.109 1.592 0.081
H8 -0.598 0.693 -1.359
H9 1.409 1.385 -0.107
H10 0.786 0.623 1.365
H11 0.687 -1.307 -0.096

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47252.42882.76411.01531.01312.16822.08213.38722.74362.1828
C21.47251.52832.41532.06322.06861.10031.09352.17192.16232.3772
C32.42881.52831.41272.80513.30802.17552.14331.09311.10391.9032
O42.76412.41531.41273.30913.58293.36742.67952.03282.08190.9707
H51.01532.06322.80513.30911.63282.39152.92413.80062.71222.7510
H61.01312.06863.30803.58291.63282.58582.29354.16323.71942.9486
H72.16821.10032.17553.36742.39152.58581.77262.53322.48543.4149
H82.08211.09352.14332.67952.92412.29351.77262.46443.05582.6917
H93.38722.17191.09312.03283.80064.16322.53322.46441.77092.7876
H102.74362.16231.10392.08192.71223.71942.48543.05581.77092.4229
H112.18282.37721.90320.97072.75102.94863.41492.69172.78762.4229

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.057 N1 C2 H7 114.081
N1 C2 H8 107.549 C2 N1 H5 110.721
C2 N1 H6 111.318 C2 C3 O4 110.363
C2 C3 H9 110.804 C2 C3 H10 109.406
C3 C2 H7 110.658 C3 C2 H8 108.528
C3 O4 H11 104.446 O4 C3 H9 107.752
O4 C3 H10 111.048 H5 N1 H6 107.217
H7 C2 H8 107.802 H9 C3 H10 107.423
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.768      
2 C -0.317      
3 C -0.141      
4 O -0.567      
5 H 0.318      
6 H 0.329      
7 H 0.186      
8 H 0.210      
9 H 0.200      
10 H 0.166      
11 H 0.384      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.102 1.080 0.591 3.337
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.541 2.196 0.343
y 2.196 -25.633 -0.278
z 0.343 -0.278 -24.687
Traceless
 xyz
x -1.381 2.196 0.343
y 2.196 -0.019 -0.278
z 0.343 -0.278 1.400
Polar
3z2-r22.800
x2-y2-0.908
xy2.196
xz0.343
yz-0.278


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.534 0.216 0.035
y 0.216 5.287 0.063
z 0.035 0.063 4.882


<r2> (average value of r2) Å2
<r2> 86.890
(<r2>)1/2 9.322