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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: M06-2X/6-31G

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/6-31G
Rotational Constants (cm-1) from geometry optimized at M06-2X/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at M06-2X/6-31G
Rotational Constants (cm-1) from geometry optimized at M06-2X/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at M06-2X/6-31G
 hartrees
Energy at 0K-210.217515
Energy at 298.15K-210.226742
HF Energy-210.217515
Nuclear repulsion energy134.307181
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/6-31G
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 3714 3714 10.06      
2 A 3599 3599 39.74      
3 A 3591 3591 15.64      
4 A 3148 3148 37.01      
5 A 3131 3131 24.42      
6 A 3045 3045 69.72      
7 A 3029 3029 55.02      
8 A 1710 1710 42.31      
9 A 1562 1562 0.68      
10 A 1543 1543 4.48      
11 A 1450 1450 69.21      
12 A 1437 1437 3.68      
13 A 1397 1397 13.92      
14 A 1346 1346 4.94      
15 A 1266 1266 28.92      
16 A 1203 1203 9.66      
17 A 1145 1145 22.21      
18 A 1084 1084 70.29      
19 A 1009 1009 3.49      
20 A 913 913 35.67      
21 A 905 905 10.14      
22 A 719 719 293.61      
23 A 646 646 161.59      
24 A 550 550 15.37      
25 A 339 339 0.55      
26 A 299 299 7.66      
27 A 195 195 7.25      

Unscaled Zero Point Vibrational Energy (zpe) 21987.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21987.3 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/6-31G
ABC
0.46374 0.19247 0.15483

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.353 -0.534 0.130
C2 -0.631 0.678 -0.266
C3 0.801 0.574 0.259
O4 1.374 -0.670 -0.163
H5 -1.640 -0.571 1.100
H6 -2.077 -0.847 -0.501
H7 -1.100 1.610 0.079
H8 -0.598 0.703 -1.358
H9 1.425 1.377 -0.138
H10 0.798 0.652 1.357
H11 0.652 -1.335 -0.102

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46522.42622.74651.01251.00992.15922.07773.38262.74592.1720
C21.46521.52832.41782.10822.11461.09931.09352.17502.16212.3920
C32.42621.52831.43382.82493.29852.17242.14241.09131.10041.9484
O42.74652.41781.43383.27013.47183.37332.68382.04802.09520.9828
H51.01252.10822.82493.27011.68262.46782.95893.83712.74012.6990
H61.00992.11463.29853.47181.68262.70672.30764.16413.73682.8009
H72.15921.09932.17243.37332.46782.70671.77232.54512.48093.4312
H82.07771.09352.14242.68382.95892.30761.77232.45673.05352.7009
H93.38262.17501.09132.04803.83714.16412.54512.45671.77552.8196
H102.74592.16211.10042.09522.74013.73682.48093.05351.77552.4685
H112.17202.39201.94840.98282.69902.80093.43122.70092.81962.4685

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.267 N1 C2 H7 113.938
N1 C2 H8 107.697 C2 N1 H5 115.396
C2 N1 H6 116.159 C2 C3 O4 109.380
C2 C3 H9 111.158 C2 C3 H10 109.602
C3 C2 H7 110.473 C3 C2 H8 108.462
C3 O4 H11 105.949 O4 C3 H9 107.623
O4 C3 H10 110.849 H5 N1 H6 112.613
H7 C2 H8 107.846 H9 C3 H10 108.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.781      
2 C -0.183      
3 C -0.007      
4 O -0.657      
5 H 0.311      
6 H 0.318      
7 H 0.140      
8 H 0.174      
9 H 0.163      
10 H 0.128      
11 H 0.395      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.522 1.058 0.592 3.724
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.295 3.290 0.663
y 3.290 -24.704 -0.265
z 0.663 -0.265 -24.186
Traceless
 xyz
x -2.850 3.290 0.663
y 3.290 1.036 -0.265
z 0.663 -0.265 1.813
Polar
3z2-r23.627
x2-y2-2.591
xy3.290
xz0.663
yz-0.265


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.718 0.356 -0.049
y 0.356 4.820 0.098
z -0.049 0.098 4.335


<r2> (average value of r2) Å2
<r2> 86.583
(<r2>)1/2 9.305