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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G*
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at HSEh1PBE/6-31G*
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HSEh1PBE/6-31G*
 hartrees
Energy at 0K-210.154625
Energy at 298.15K-210.163866
HF Energy-210.154625
Nuclear repulsion energy135.272484
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 HSEh1PBE/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 3656 3477 83.03      
2 A 3624 3447 2.22      
3 A 3528 3355 0.48      
4 A 3123 2970 43.92      
5 A 3112 2960 34.65      
6 A 3022 2874 76.07      
7 A 2972 2826 84.08      
8 A 1700 1616 34.82      
9 A 1544 1468 0.09      
10 A 1522 1448 8.48      
11 A 1483 1410 105.51      
12 A 1428 1358 11.38      
13 A 1397 1328 1.91      
14 A 1346 1280 2.64      
15 A 1275 1213 25.21      
16 A 1212 1152 4.50      
17 A 1146 1090 71.68      
18 A 1100 1046 25.58      
19 A 1024 974 10.52      
20 A 954 907 71.36      
21 A 904 860 7.62      
22 A 847 805 88.97      
23 A 622 591 140.37      
24 A 549 522 9.69      
25 A 334 318 0.63      
26 A 286 272 15.07      
27 A 199 189 7.01      

Unscaled Zero Point Vibrational Energy (zpe) 21954.1 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 20878.4 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 HSEh1PBE/6-31G*
ABC
0.47864 0.19369 0.15692

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.335 -0.561 0.118
C2 -0.630 0.663 -0.262
C3 0.798 0.554 0.259
O4 1.376 -0.650 -0.168
H5 -1.622 -0.516 1.092
H6 -2.178 -0.685 -0.432
H7 -1.104 1.593 0.094
H8 -0.599 0.701 -1.356
H9 1.409 1.382 -0.117
H10 0.788 0.630 1.363
H11 0.638 -1.286 -0.111

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46232.41042.72681.01661.01442.16602.07533.37002.73392.1148
C21.46231.52412.39952.05112.05921.10221.09562.16712.15722.3312
C32.41041.52411.40232.77363.29632.17332.14071.09561.10661.8842
O42.72682.39951.40233.25413.56333.35382.67182.03332.08020.9756
H51.01662.05112.77363.25411.63162.39032.91943.77482.68212.6736
H61.01442.05923.29633.56331.63162.57232.29474.15153.70782.8976
H72.16601.10222.17333.35382.39032.57231.77552.53042.47373.3718
H82.07531.09562.14072.67182.91942.29471.77552.45623.05372.6522
H93.37002.16711.09562.03333.77484.15152.53042.45621.77222.7777
H102.73392.15721.10662.08022.68213.70782.47373.05371.77222.4222
H112.11482.33121.88420.97562.67362.89763.37182.65222.77772.4222

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.611 N1 C2 H7 114.531
N1 C2 H8 107.586 C2 N1 H5 110.380
C2 N1 H6 111.201 C2 C3 O4 110.097
C2 C3 H9 110.563 C2 C3 H10 109.145
C3 C2 H7 110.665 C3 C2 H8 108.500
C3 O4 H11 103.355 O4 C3 H9 108.350
O4 C3 H10 111.480 H5 N1 H6 106.903
H7 C2 H8 107.770 H9 C3 H10 107.169
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.781      
2 C -0.232      
3 C -0.053      
4 O -0.642      
5 H 0.326      
6 H 0.333      
7 H 0.149      
8 H 0.182      
9 H 0.164      
10 H 0.130      
11 H 0.423      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.108 1.087 0.575 3.342
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.645 2.180 0.258
y 2.180 -25.269 -0.334
z 0.258 -0.334 -24.229
Traceless
 xyz
x -0.896 2.180 0.258
y 2.180 -0.332 -0.334
z 0.258 -0.334 1.228
Polar
3z2-r22.455
x2-y2-0.376
xy2.180
xz0.258
yz-0.334


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.136 0.273 -0.009
y 0.273 4.907 0.052
z -0.009 0.052 4.549


<r2> (average value of r2) Å2
<r2> 85.458
(<r2>)1/2 9.244