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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYP/CEP-121G

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 B3LYP/CEP-121G
Rotational Constants (cm-1) from geometry optimized at B3LYP/CEP-121G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/CEP-121G
Rotational Constants (cm-1) from geometry optimized at B3LYP/CEP-121G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-41.331774
Energy at 298.15K-41.340828
HF Energy-41.331774
Nuclear repulsion energy78.359212
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 B3LYP/CEP-121G
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 3622 3530 0.91      
2 A 3526 3436 33.13      
3 A 3496 3407 0.67      
4 A 3079 3001 62.35      
5 A 3059 2981 39.31      
6 A 2958 2883 123.63      
7 A 2943 2868 65.44      
8 A 1693 1650 39.83      
9 A 1524 1486 1.13      
10 A 1508 1470 6.26      
11 A 1423 1387 62.33      
12 A 1403 1367 6.50      
13 A 1353 1319 14.36      
14 A 1313 1280 4.26      
15 A 1231 1199 26.31      
16 A 1169 1139 15.53      
17 A 1096 1068 22.25      
18 A 1033 1007 67.99      
19 A 984 959 2.77      
20 A 876 854 30.26      
21 A 871 849 17.13      
22 A 703 685 247.74      
23 A 621 605 136.10      
24 A 529 515 16.93      
25 A 315 307 0.28      
26 A 257 250 9.57      
27 A 167 162 7.21      

Unscaled Zero Point Vibrational Energy (zpe) 21375.3 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 20830.3 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 B3LYP/CEP-121G
ABC
0.45174 0.18728 0.15018

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.372 -0.547 0.131
C2 -0.640 0.688 -0.265
C3 0.814 0.588 0.257
O4 1.394 -0.684 -0.162
H5 -1.688 -0.565 1.098
H6 -2.101 -0.842 -0.511
H7 -1.115 1.617 0.095
H8 -0.619 0.719 -1.362
H9 1.440 1.385 -0.159
H10 0.827 0.673 1.359
H11 0.658 -1.339 -0.092

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.48922.46642.78511.01761.01542.18012.09773.42392.79872.1898
C21.48921.54822.45582.12772.12981.10441.09722.19592.18882.4126
C32.46641.54821.46012.88063.33682.19242.16621.09561.10501.9649
O42.78512.45581.46013.33243.51633.41472.73182.06982.11620.9883
H51.01762.12772.88063.33241.68412.46952.97403.89462.81572.7420
H61.01542.12983.33683.51631.68412.71842.31514.19783.79042.8340
H72.18011.10442.19243.41472.46952.71841.78162.57762.50233.4521
H82.09771.09722.16622.73182.97402.31511.78162.47513.08162.7347
H93.42392.19591.09562.06983.89464.19782.57762.47511.78552.8350
H102.79872.18881.10502.11622.81573.79042.50233.08161.78552.4867
H112.18982.41261.96490.98832.74202.83403.45212.73472.83502.4867

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.569 N1 C2 H7 113.572
N1 C2 H8 107.428 C2 N1 H5 114.848
C2 N1 H6 115.190 C2 C3 O4 109.405
C2 C3 H9 111.164 C2 C3 H10 110.049
C3 C2 H7 110.358 C3 C2 H8 108.742
C3 O4 H11 105.111 O4 C3 H9 107.312
O4 C3 H10 110.413 H5 N1 H6 111.874
H7 C2 H8 108.036 H9 C3 H10 108.460
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.620      
2 C -0.274      
3 C -0.078      
4 O -0.467      
5 H 0.276      
6 H 0.286      
7 H 0.127      
8 H 0.156      
9 H 0.143      
10 H 0.112      
11 H 0.339      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.537 1.209 0.594 3.785
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.733 3.419 0.678
y 3.419 -25.292 -0.267
z 0.678 -0.267 -24.529
Traceless
 xyz
x -2.823 3.419 0.678
y 3.419 0.840 -0.267
z 0.678 -0.267 1.983
Polar
3z2-r23.967
x2-y2-2.442
xy3.419
xz0.678
yz-0.267


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.595 0.212 -0.001
y 0.212 5.556 0.127
z -0.001 0.127 4.951


<r2> (average value of r2) Å2
<r2> 75.500
(<r2>)1/2 8.689