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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G*
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at PBE1PBE/6-311G*
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBE1PBE/6-311G*
 hartrees
Energy at 0K-210.188530
Energy at 298.15K-210.197783
HF Energy-210.188530
Nuclear repulsion energy135.427076
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 PBE1PBE/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 3700 3547 59.84      
2 A 3635 3484 1.49      
3 A 3547 3400 0.34      
4 A 3109 2980 52.23      
5 A 3098 2970 34.09      
6 A 3008 2883 84.13      
7 A 2963 2840 87.75      
8 A 1715 1644 42.63      
9 A 1527 1463 0.44      
10 A 1505 1443 13.64      
11 A 1475 1414 97.64      
12 A 1420 1361 7.13      
13 A 1388 1330 2.32      
14 A 1342 1287 2.48      
15 A 1271 1219 26.51      
16 A 1207 1157 6.47      
17 A 1141 1093 74.08      
18 A 1095 1050 26.03      
19 A 1020 978 9.63      
20 A 946 907 73.12      
21 A 901 864 8.21      
22 A 839 804 91.69      
23 A 625 599 146.27      
24 A 545 522 11.38      
25 A 335 321 0.44      
26 A 285 273 13.54      
27 A 200 192 6.57      

Unscaled Zero Point Vibrational Energy (zpe) 21920.4 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 21010.7 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 PBE1PBE/6-311G*
ABC
0.47951 0.19398 0.15721

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.336 -0.557 0.120
C2 -0.628 0.663 -0.263
C3 0.796 0.554 0.259
O4 1.373 -0.649 -0.167
H5 -1.637 -0.509 1.087
H6 -2.162 -0.698 -0.445
H7 -1.103 1.592 0.088
H8 -0.593 0.697 -1.356
H9 1.411 1.379 -0.114
H10 0.787 0.624 1.362
H11 0.652 -1.293 -0.105

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46202.40882.72581.01331.01102.16182.07423.36862.72882.1312
C21.46201.52062.39472.05242.05931.10051.09422.16562.15472.3424
C32.40881.52061.40132.78153.28912.17132.13531.09371.10471.8882
O42.72582.39471.40133.26393.54633.34962.66262.02912.07440.9687
H51.01332.05242.78153.26391.63042.38642.91673.78072.69042.6966
H61.01102.05933.28913.54631.63042.57842.28814.14583.70332.8958
H72.16181.10052.17133.34962.38642.57841.77332.53122.47693.3818
H82.07421.09422.13532.66262.91672.28811.77332.45413.04902.6592
H93.36862.16561.09372.02913.78074.14582.53122.45411.77082.7772
H102.72882.15471.10472.07442.69043.70332.47693.04901.77082.4174
H112.13122.34241.88820.96872.69662.89583.38182.65922.77722.4174

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.709 N1 C2 H7 114.310
N1 C2 H8 107.602 C2 N1 H5 110.714
C2 N1 H6 111.447 C2 C3 O4 110.016
C2 C3 H9 110.798 C2 C3 H10 109.293
C3 C2 H7 110.850 C3 C2 H8 108.387
C3 O4 H11 104.144 O4 C3 H9 108.196
O4 C3 H10 111.191 H5 N1 H6 107.305
H7 C2 H8 107.799 H9 C3 H10 107.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.801      
2 C -0.361      
3 C -0.173      
4 O -0.573      
5 H 0.333      
6 H 0.345      
7 H 0.205      
8 H 0.230      
9 H 0.216      
10 H 0.181      
11 H 0.398      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.146 1.079 0.584 3.377
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.260 2.314 0.307
y 2.314 -25.490 -0.291
z 0.307 -0.291 -24.477
Traceless
 xyz
x -1.276 2.314 0.307
y 2.314 -0.121 -0.291
z 0.307 -0.291 1.398
Polar
3z2-r22.795
x2-y2-0.770
xy2.314
xz0.307
yz-0.291


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.438 0.213 0.042
y 0.213 5.208 0.063
z 0.042 0.063 4.827


<r2> (average value of r2) Å2
<r2> 85.577
(<r2>)1/2 9.251