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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3PW91/6-31G*
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-210.303269
Energy at 298.15K-210.312480
HF Energy-210.303269
Nuclear repulsion energy134.973352
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 B3PW91/6-31G*
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 3634 3477 80.16      
2 A 3603 3447 1.69      
3 A 3509 3357 0.38      
4 A 3109 2975 44.60      
5 A 3097 2963 36.53      
6 A 3006 2876 79.62      
7 A 2958 2830 85.88      
8 A 1695 1622 33.40      
9 A 1541 1475 0.14      
10 A 1520 1454 7.16      
11 A 1475 1411 104.10      
12 A 1423 1361 10.98      
13 A 1392 1331 2.36      
14 A 1341 1283 2.64      
15 A 1270 1215 25.77      
16 A 1207 1155 5.88      
17 A 1134 1085 67.09      
18 A 1089 1042 27.46      
19 A 1020 976 10.09      
20 A 949 908 72.02      
21 A 895 856 8.39      
22 A 842 806 88.21      
23 A 618 591 140.39      
24 A 546 522 9.79      
25 A 330 316 0.64      
26 A 284 272 15.09      
27 A 193 185 7.33      

Unscaled Zero Point Vibrational Energy (zpe) 21840.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20894.4 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 B3PW91/6-31G*
ABC
0.47709 0.19253 0.15597

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.339 -0.562 0.118
C2 -0.632 0.665 -0.261
C3 0.800 0.556 0.259
O4 1.380 -0.652 -0.168
H5 -1.632 -0.516 1.092
H6 -2.181 -0.686 -0.437
H7 -1.105 1.594 0.097
H8 -0.604 0.705 -1.356
H9 1.411 1.383 -0.121
H10 0.794 0.634 1.363
H11 0.642 -1.289 -0.107

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46592.41812.73611.01751.01552.16872.07793.37712.74452.1225
C21.46591.52742.40642.05532.06231.10271.09592.17012.16142.3372
C32.41811.52741.40582.78543.30322.17602.14481.09611.10691.8870
O42.73612.40641.40583.26763.57153.36032.68132.03532.08280.9769
H51.01752.05532.78543.26761.63292.39152.92193.78652.69872.6839
H61.01552.06233.30323.57151.63292.57642.29424.15693.71902.9055
H72.16871.10272.17603.36032.39152.57641.77582.53482.47633.3771
H82.07791.09592.14482.68132.92192.29421.77582.45863.05802.6621
H93.37712.17011.09612.03533.78654.15692.53482.45861.77302.7800
H102.74452.16141.10692.08282.69873.71902.47633.05801.77302.4246
H112.12252.33721.88700.97692.68392.90553.37712.66212.78002.4246

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.752 N1 C2 H7 114.456
N1 C2 H8 107.528 C2 N1 H5 110.397
C2 N1 H6 111.120 C2 C3 O4 110.181
C2 C3 H9 110.547 C2 C3 H10 109.228
C3 C2 H7 110.614 C3 C2 H8 108.576
C3 O4 H11 103.258 O4 C3 H9 108.241
O4 C3 H10 111.418 H5 N1 H6 106.867
H7 C2 H8 107.742 H9 C3 H10 107.182
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.776      
2 C -0.227      
3 C -0.050      
4 O -0.639      
5 H 0.324      
6 H 0.331      
7 H 0.147      
8 H 0.180      
9 H 0.162      
10 H 0.129      
11 H 0.421      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.110 1.097 0.574 3.347
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.589 2.177 0.268
y 2.177 -25.216 -0.340
z 0.268 -0.340 -24.166
Traceless
 xyz
x -0.898 2.177 0.268
y 2.177 -0.339 -0.340
z 0.268 -0.340 1.237
Polar
3z2-r22.473
x2-y2-0.373
xy2.177
xz0.268
yz-0.340


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.164 0.272 -0.009
y 0.272 4.932 0.054
z -0.009 0.054 4.562


<r2> (average value of r2) Å2
<r2> 85.795
(<r2>)1/2 9.263