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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-210.338545
Energy at 298.15K-210.347830
HF Energy-210.338545
Nuclear repulsion energy135.094501
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 3764 3764 56.97      
2 A 3623 3623 3.02      
3 A 3539 3539 0.51      
4 A 3121 3121 40.56      
5 A 3112 3112 27.54      
6 A 3034 3034 62.58      
7 A 3001 3001 68.51      
8 A 1714 1714 44.41      
9 A 1534 1534 0.50      
10 A 1514 1514 7.96      
11 A 1470 1470 91.78      
12 A 1419 1419 9.05      
13 A 1391 1391 3.16      
14 A 1343 1343 2.24      
15 A 1273 1273 29.71      
16 A 1206 1206 4.78      
17 A 1149 1149 79.27      
18 A 1095 1095 22.23      
19 A 1023 1023 14.57      
20 A 954 954 75.09      
21 A 902 902 10.03      
22 A 849 849 83.10      
23 A 600 600 158.54      
24 A 544 544 14.50      
25 A 342 342 0.85      
26 A 304 304 12.09      
27 A 205 205 5.65      

Unscaled Zero Point Vibrational Energy (zpe) 22011.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22011.9 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
0.48062 0.19136 0.15619

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 -1.345 -0.560 0.123
C2 -0.629 0.659 -0.273
C3 0.790 0.554 0.270
O4 1.388 -0.638 -0.171
H5 -1.646 -0.495 1.089
H6 -2.175 -0.698 -0.440
H7 -1.108 1.588 0.061
H8 -0.579 0.675 -1.365
H9 1.403 1.387 -0.080
H10 0.761 0.599 1.370
H11 0.692 -1.307 -0.105

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46752.41262.75041.01441.01212.16202.07923.37392.70882.1818
C21.46751.52322.40062.05462.06361.09781.09252.16752.15412.3742
C32.41261.52321.40512.77593.29602.17122.13541.09181.10181.9009
O42.75042.40061.40513.28883.57423.35282.64922.02702.07360.9677
H51.01442.05462.77593.28881.63072.38482.92043.76912.65922.7480
H61.01212.06363.29603.57421.63072.57262.29974.15703.68562.9502
H72.16201.09782.17123.35282.38482.57261.77392.52282.48753.4130
H82.07921.09252.13542.64922.92042.29971.77392.46663.04682.6700
H93.37392.16751.09182.02703.76914.15702.52282.46661.77132.7860
H102.70882.15411.10182.07362.65923.68562.48753.04681.77132.4111
H112.18182.37421.90090.96772.74802.95023.41302.67002.78602.4111

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.537 N1 C2 H7 114.095
N1 C2 H8 107.719 C2 N1 H5 110.419
C2 N1 H6 111.328 C2 C3 O4 110.061
C2 C3 H9 110.887 C2 C3 H10 109.241
C3 C2 H7 110.820 C3 C2 H8 108.324
C3 O4 H11 104.974 O4 C3 H9 107.886
O4 C3 H10 111.037 H5 N1 H6 107.155
H7 C2 H8 108.170 H9 C3 H10 107.702
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 -0.807      
2 C -0.367      
3 C -0.180      
4 O -0.589      
5 H 0.333      
6 H 0.345      
7 H 0.212      
8 H 0.236      
9 H 0.223      
10 H 0.189      
11 H 0.405      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.105 1.134 0.617 3.362
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.598 2.139 0.394
y 2.139 -25.487 -0.240
z 0.394 -0.240 -24.614
Traceless
 xyz
x -1.547 2.139 0.394
y 2.139 0.119 -0.240
z 0.394 -0.240 1.428
Polar
3z2-r22.856
x2-y2-1.110
xy2.139
xz0.394
yz-0.240


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.321 0.253 0.030
y 0.253 5.124 0.048
z 0.030 0.048 4.748


<r2> (average value of r2) Å2
<r2> 86.167
(<r2>)1/2 9.283