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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B2PLYP/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 B2PLYP/6-31G*
Rotational Constants (cm-1) from geometry optimized at B2PLYP/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B2PLYP/6-31G*
Rotational Constants (cm-1) from geometry optimized at B2PLYP/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B2PLYP/6-31G*
 hartrees
Energy at 0K-210.142918
Energy at 298.15K-210.152137
HF Energy-209.944131
Nuclear repulsion energy134.624435
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 B2PLYP/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 3667 3481 64.71      
2 A 3603 3420 1.07      
3 A 3509 3331 0.30      
4 A 3137 2977 46.04      
5 A 3127 2968 31.16      
6 A 3033 2879 76.13      
7 A 2998 2845 76.02      
8 A 1712 1625 31.88      
9 A 1565 1486 0.16      
10 A 1546 1467 4.32      
11 A 1486 1410 92.95      
12 A 1443 1369 15.46      
13 A 1409 1337 4.24      
14 A 1356 1287 2.48      
15 A 1284 1219 25.97      
16 A 1214 1153 10.67      
17 A 1132 1075 49.61      
18 A 1086 1031 31.27      
19 A 1033 980 13.80      
20 A 965 916 77.72      
21 A 899 853 12.43      
22 A 856 813 78.76      
23 A 595 565 147.06      
24 A 546 518 12.24      
25 A 335 318 0.47      
26 A 280 266 15.37      
27 A 197 187 6.53      

Unscaled Zero Point Vibrational Energy (zpe) 22005.0 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 20887.2 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 B2PLYP/6-31G*
ABC
0.47832 0.18977 0.15475

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.350 -0.565 0.120
C2 -0.633 0.658 -0.271
C3 0.791 0.558 0.268
O4 1.398 -0.642 -0.170
H5 -1.645 -0.502 1.092
H6 -2.193 -0.683 -0.433
H7 -1.109 1.590 0.070
H8 -0.592 0.683 -1.363
H9 1.400 1.391 -0.093
H10 0.769 0.617 1.369
H11 0.683 -1.301 -0.103

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47092.42222.76441.01761.01572.16912.08133.38142.72912.1732
C21.47091.52622.41402.05622.06381.10041.09342.16842.15842.3667
C32.42221.52621.41352.78183.30732.17192.14201.09351.10351.8987
O42.76442.41401.41353.29753.60163.36532.67162.03422.08520.9757
H51.01762.05622.78183.29751.63082.38912.92253.77652.67542.7357
H61.01572.06383.30733.60161.63082.56792.30104.16273.70352.9605
H72.16911.10042.17193.36532.38912.56791.77372.52242.48273.4061
H82.08131.09342.14202.67162.92252.30101.77372.46593.05342.6740
H93.38142.16841.09352.03423.77654.16272.52242.46591.77122.7865
H102.72912.15841.10352.08522.67543.70352.48273.05341.77122.4193
H112.17322.36671.89870.97572.73572.96053.40612.67402.78652.4193

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.818 N1 C2 H7 114.271
N1 C2 H8 107.605 C2 N1 H5 110.098
C2 N1 H6 110.863 C2 C3 O4 110.342
C2 C3 H9 110.644 C2 C3 H10 109.274
C3 C2 H7 110.510 C3 C2 H8 108.572
C3 O4 H11 103.738 O4 C3 H9 107.790
O4 C3 H10 111.289 H5 N1 H6 106.647
H7 C2 H8 107.902 H9 C3 H10 107.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.769      
2 C -0.180      
3 C -0.007      
4 O -0.655      
5 H 0.314      
6 H 0.322      
7 H 0.130      
8 H 0.162      
9 H 0.147      
10 H 0.115      
11 H 0.420      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.072 1.119 0.598 3.324
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.034 2.000 0.314
y 2.000 -25.409 -0.293
z 0.314 -0.293 -24.455
Traceless
 xyz
x -1.102 2.000 0.314
y 2.000 -0.165 -0.293
z 0.314 -0.293 1.267
Polar
3z2-r22.533
x2-y2-0.625
xy2.000
xz0.314
yz-0.293


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.081 0.284 -0.024
y 0.284 4.861 0.051
z -0.024 0.051 4.511


<r2> (average value of r2) Å2
<r2> 86.533
(<r2>)1/2 9.302