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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: M06-2X/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 M06-2X/6-311G**
Rotational Constants (cm-1) from geometry optimized at M06-2X/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at M06-2X/6-311G**
Rotational Constants (cm-1) from geometry optimized at M06-2X/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-210.353673
Energy at 298.15K-210.362945
HF Energy-210.353673
Nuclear repulsion energy134.986695
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 M06-2X/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 3809 3809 79.44      
2 A 3627 3627 6.04      
3 A 3539 3539 1.53      
4 A 3108 3108 36.53      
5 A 3099 3099 25.25      
6 A 3023 3023 57.72      
7 A 2992 2992 61.82      
8 A 1660 1660 36.07      
9 A 1523 1523 0.73      
10 A 1502 1502 6.74      
11 A 1460 1460 78.70      
12 A 1410 1410 9.39      
13 A 1384 1384 2.98      
14 A 1332 1332 2.37      
15 A 1264 1264 26.22      
16 A 1201 1201 2.63      
17 A 1146 1146 77.48      
18 A 1093 1093 22.98      
19 A 1014 1014 9.36      
20 A 943 943 61.41      
21 A 900 900 10.55      
22 A 836 836 88.27      
23 A 590 590 136.01      
24 A 544 544 12.40      
25 A 340 340 0.78      
26 A 297 297 12.27      
27 A 206 206 5.37      

Unscaled Zero Point Vibrational Energy (zpe) 21920.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21920.4 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 M06-2X/6-311G**
ABC
0.48232 0.19004 0.15554

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.352 -0.559 0.122
C2 -0.630 0.655 -0.275
C3 0.788 0.553 0.271
O4 1.396 -0.636 -0.171
H5 -1.646 -0.498 1.091
H6 -2.186 -0.691 -0.436
H7 -1.103 1.588 0.058
H8 -0.577 0.670 -1.366
H9 1.395 1.391 -0.077
H10 0.756 0.596 1.371
H11 0.699 -1.302 -0.108

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46712.41632.76461.01441.01212.16242.07933.37472.70902.1930
C21.46711.52322.40502.05532.06381.09781.09252.16382.15282.3712
C32.41631.52321.40672.77463.30062.16672.13501.09191.10141.8952
O42.76462.40501.40673.29613.59253.35362.65112.02962.07500.9661
H51.01442.05532.77463.29611.63092.38942.92223.76512.65382.7534
H61.01212.06383.30063.59251.63092.57122.30344.15813.68492.9668
H72.16241.09782.16673.35362.38942.57121.77422.50972.48313.4097
H82.07931.09252.13502.65112.92222.30341.77422.46423.04562.6640
H93.37472.16381.09192.02963.76514.15812.50972.46421.77132.7818
H102.70902.15281.10142.07502.65383.68492.48313.04561.77132.4070
H112.19302.37121.89520.96612.75342.96683.40972.66402.78182.4070

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.796 N1 C2 H7 114.159
N1 C2 H8 107.755 C2 N1 H5 110.507
C2 N1 H6 111.379 C2 C3 O4 110.276
C2 C3 H9 110.590 C2 C3 H10 109.164
C3 C2 H7 110.466 C3 C2 H8 108.295
C3 O4 H11 104.477 O4 C3 H9 107.981
O4 C3 H10 111.070 H5 N1 H6 107.180
H7 C2 H8 108.197 H9 C3 H10 107.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.545      
2 C -0.230      
3 C -0.031      
4 O -0.427      
5 H 0.222      
6 H 0.231      
7 H 0.130      
8 H 0.153      
9 H 0.133      
10 H 0.109      
11 H 0.256      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.942 1.132 0.596 3.208
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.391 2.063 0.375
y 2.063 -25.426 -0.238
z 0.375 -0.238 -24.542
Traceless
 xyz
x -1.407 2.063 0.375
y 2.063 0.041 -0.238
z 0.375 -0.238 1.366
Polar
3z2-r22.732
x2-y2-0.965
xy2.063
xz0.375
yz-0.238


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.476 0.246 0.034
y 0.246 5.230 0.040
z 0.034 0.040 4.839


<r2> (average value of r2) Å2
<r2> 86.332
(<r2>)1/2 9.291