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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B2PLYP/3-21G

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/3-21G
Rotational Constants (cm-1) from geometry optimized at B2PLYP/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B2PLYP/3-21G
Rotational Constants (cm-1) from geometry optimized at B2PLYP/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B2PLYP/3-21G
 hartrees
Energy at 0K-208.921577
Energy at 298.15K-208.930894
HF Energy-208.784382
Nuclear repulsion energy133.886705
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/3-21G
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 3542 3542 1.29      
2 A 3440 3440 0.20      
3 A 3299 3299 70.54      
4 A 3144 3144 33.65      
5 A 3126 3126 37.53      
6 A 3048 3048 59.93      
7 A 2993 2993 79.78      
8 A 1733 1733 24.62      
9 A 1605 1605 0.53      
10 A 1570 1570 7.49      
11 A 1499 1499 122.04      
12 A 1439 1439 1.53      
13 A 1419 1419 3.79      
14 A 1357 1357 2.36      
15 A 1284 1284 22.71      
16 A 1206 1206 14.59      
17 A 1082 1082 3.47      
18 A 1038 1038 47.11      
19 A 1013 1013 2.33      
20 A 920 920 43.05      
21 A 871 871 13.36      
22 A 801 801 181.76      
23 A 732 732 112.17      
24 A 555 555 11.11      
25 A 342 342 2.08      
26 A 303 303 12.75      
27 A 203 203 10.27      

Unscaled Zero Point Vibrational Energy (zpe) 21779.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21779.8 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/3-21G
ABC
0.44474 0.19827 0.15593

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.318 -0.560 0.127
C2 -0.628 0.709 -0.259
C3 0.823 0.583 0.253
O4 1.339 -0.706 -0.166
H5 -1.612 -0.554 1.106
H6 -2.110 -0.781 -0.476
H7 -1.110 1.621 0.117
H8 -0.607 0.743 -1.350
H9 1.451 1.366 -0.176
H10 0.823 0.700 1.348
H11 0.512 -1.277 -0.099

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.49512.42982.67641.02241.02012.19112.09323.38612.76831.9777
C21.49511.54382.42552.10372.11291.09721.09172.18202.16582.2958
C32.42981.54381.45082.81933.31582.19762.15391.09161.10141.9183
O42.67642.42551.45083.21693.46383.39002.69982.07572.12951.0067
H51.02242.10372.81933.21691.67382.44122.95293.83552.75012.5467
H61.02012.11293.31583.46381.67382.66872.31144.16913.75862.6953
H72.19111.09722.19763.39002.44122.66871.78202.58972.47023.3276
H82.09321.09172.15392.69982.95292.31141.78202.45013.05432.6259
H93.38612.18201.09162.07573.83554.16912.58972.45011.77782.8058
H102.76832.16581.10142.12952.75013.75862.47023.05431.77782.4693
H111.97772.29581.91831.00672.54672.69533.32762.62592.80582.4693

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 106.159 N1 C2 H7 114.516
N1 C2 H8 106.997 C2 N1 H5 111.993
C2 N1 H6 112.925 C2 C3 O4 108.141
C2 C3 H9 110.606 C2 C3 H10 108.769
C3 C2 H7 111.507 C3 C2 H8 108.404
C3 O4 H11 101.080 O4 C3 H9 108.634
O4 C3 H10 112.380 H5 N1 H6 110.069
H7 C2 H8 109.003 H9 C3 H10 108.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.685      
2 C -0.279      
3 C -0.094      
4 O -0.589      
5 H 0.280      
6 H 0.286      
7 H 0.171      
8 H 0.215      
9 H 0.190      
10 H 0.153      
11 H 0.352      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.561 1.256 0.536 3.814
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.025 3.071 0.328
y 3.071 -25.343 -0.377
z 0.328 -0.377 -24.250
Traceless
 xyz
x -1.229 3.071 0.328
y 3.071 -0.205 -0.377
z 0.328 -0.377 1.434
Polar
3z2-r22.868
x2-y2-0.683
xy3.071
xz0.328
yz-0.377


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.656 0.380 -0.015
y 0.380 4.528 0.112
z -0.015 0.112 4.109


<r2> (average value of r2) Å2
<r2> 85.954
(<r2>)1/2 9.271