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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYPultrafine/TZVP

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 B3LYPultrafine/TZVP
Rotational Constants (cm-1) from geometry optimized at B3LYPultrafine/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYPultrafine/TZVP
Rotational Constants (cm-1) from geometry optimized at B3LYPultrafine/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYPultrafine/TZVP
 hartrees
Energy at 0K-210.474662
Energy at 298.15K-210.483767
HF Energy-210.474662
Nuclear repulsion energy134.233598
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 B3LYPultrafine/TZVP
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 3706 3571 62.79      
2 A 3591 3460 3.39      
3 A 3505 3377 0.51      
4 A 3080 2967 43.35      
5 A 3070 2958 28.75      
6 A 2978 2869 82.83      
7 A 2952 2844 66.66      
8 A 1663 1602 34.15      
9 A 1514 1459 1.26      
10 A 1499 1444 5.17      
11 A 1444 1391 60.36      
12 A 1410 1358 9.37      
13 A 1374 1324 7.84      
14 A 1328 1279 2.76      
15 A 1253 1207 26.80      
16 A 1191 1147 10.32      
17 A 1098 1058 43.31      
18 A 1057 1018 45.16      
19 A 1003 967 7.40      
20 A 919 885 55.52      
21 A 875 843 17.61      
22 A 808 779 110.11      
23 A 565 545 120.18      
24 A 529 510 29.26      
25 A 326 314 0.54      
26 A 262 253 12.06      
27 A 176 170 6.31      

Unscaled Zero Point Vibrational Energy (zpe) 21587.0 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 20796.9 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 B3LYPultrafine/TZVP
ABC
0.48241 0.18572 0.15242

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.372 -0.559 0.121
C2 -0.636 0.651 -0.272
C3 0.788 0.558 0.267
O4 1.421 -0.634 -0.167
H5 -1.679 -0.509 1.086
H6 -2.190 -0.709 -0.455
H7 -1.101 1.587 0.068
H8 -0.596 0.675 -1.363
H9 1.386 1.397 -0.091
H10 0.768 0.611 1.367
H11 0.737 -1.319 -0.101

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46962.43572.80851.01391.01172.16292.08013.38822.73812.2535
C21.46961.52512.42712.06872.07291.09881.09222.16302.15792.4075
C32.43571.52511.41732.80993.31542.16032.14201.09171.10131.9134
O42.80852.42711.41733.34573.62263.36832.68602.03332.08040.9697
H51.01392.06872.80993.34571.63612.40102.92823.79722.70552.8117
H61.01172.07293.31543.62261.63612.59372.29724.16603.71583.0110
H72.16291.09882.16033.36832.40102.59371.76982.49952.47623.4428
H82.08011.09222.14202.68602.92822.29721.76982.46393.05252.7110
H93.38822.16301.09172.03333.79724.16602.49952.46391.76852.7932
H102.73812.15791.10132.08042.70553.71582.47623.05251.76852.4252
H112.25352.40751.91340.96972.81173.01103.44282.71102.79322.4252

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.834 N1 C2 H7 113.954
N1 C2 H8 107.673 C2 N1 H5 111.494
C2 N1 H6 111.998 C2 C3 O4 111.098
C2 C3 H9 110.398 C2 C3 H10 109.434
C3 C2 H7 109.764 C3 C2 H8 108.722
C3 O4 H11 105.009 O4 C3 H9 107.567
O4 C3 H10 110.765 H5 N1 H6 107.752
H7 C2 H8 107.759 H9 C3 H10 107.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.482      
2 C -0.222      
3 C -0.039      
4 O -0.384      
5 H 0.205      
6 H 0.215      
7 H 0.106      
8 H 0.128      
9 H 0.112      
10 H 0.088      
11 H 0.271      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.992 1.134 0.576 3.251
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.022 2.167 0.484
y 2.167 -25.809 -0.280
z 0.484 -0.280 -24.867
Traceless
 xyz
x -1.685 2.167 0.484
y 2.167 0.136 -0.280
z 0.484 -0.280 1.549
Polar
3z2-r23.097
x2-y2-1.214
xy2.167
xz0.484
yz-0.280


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.971 0.168 0.017
y 0.168 5.758 0.059
z 0.017 0.059 5.246


<r2> (average value of r2) Å2
<r2> 87.830
(<r2>)1/2 9.372