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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: PBE1PBE/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 PBE1PBE/TZVP
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at PBE1PBE/TZVP
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBE1PBE/TZVP
 hartrees
Energy at 0K-210.226232
Energy at 298.15K-210.235407
HF Energy-210.226232
Nuclear repulsion energy135.133117
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 PBE1PBE/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 3737 3586 80.23      
2 A 3640 3493 5.80      
3 A 3549 3405 1.37      
4 A 3103 2977 38.92      
5 A 3093 2968 28.49      
6 A 3006 2885 71.78      
7 A 2970 2850 69.72      
8 A 1662 1595 37.44      
9 A 1510 1449 1.40      
10 A 1492 1432 7.01      
11 A 1451 1393 66.24      
12 A 1408 1351 9.71      
13 A 1375 1319 5.58      
14 A 1330 1277 2.66      
15 A 1256 1205 25.48      
16 A 1198 1149 4.93      
17 A 1130 1084 61.35      
18 A 1087 1043 42.03      
19 A 1008 967 5.85      
20 A 927 889 54.08      
21 A 895 859 10.24      
22 A 814 781 112.91      
23 A 594 570 128.77      
24 A 538 516 15.23      
25 A 328 315 0.58      
26 A 272 261 11.97      
27 A 183 176 6.72      

Unscaled Zero Point Vibrational Energy (zpe) 21778.2 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 20898.4 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 PBE1PBE/TZVP
ABC
0.48327 0.19075 0.15551

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.351 -0.555 0.120
C2 -0.630 0.655 -0.265
C3 0.791 0.554 0.261
O4 1.393 -0.642 -0.165
H5 -1.646 -0.518 1.088
H6 -2.174 -0.702 -0.448
H7 -1.095 1.588 0.085
H8 -0.596 0.689 -1.357
H9 1.394 1.388 -0.109
H10 0.779 0.621 1.361
H11 0.684 -1.299 -0.112

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45962.41652.76061.01261.01032.15802.07313.37052.73122.1794
C21.45961.51902.40582.05792.06321.09941.09342.15842.15192.3601
C32.41651.51901.40522.78813.29732.15832.13541.09301.10291.8937
O42.76062.40581.40523.28983.57893.35082.67422.03092.07400.9685
H51.01262.05792.78813.28981.63412.39582.92143.78202.69262.7350
H61.01032.06323.29733.57891.63412.58662.29144.14853.70682.9388
H72.15801.09942.15833.35082.39582.58661.77122.50452.46483.3971
H82.07311.09342.13542.67422.92142.29141.77122.45073.04712.6725
H93.37052.15841.09302.03093.78204.14852.50452.45071.76892.7795
H102.73122.15191.10292.07402.69263.70682.46483.04711.76892.4221
H112.17942.36011.89370.96852.73502.93883.39712.67252.77952.4221

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.426 N1 C2 H7 114.236
N1 C2 H8 107.721 C2 N1 H5 111.412
C2 N1 H6 112.018 C2 C3 O4 110.658
C2 C3 H9 110.382 C2 C3 H10 109.296
C3 C2 H7 109.995 C3 C2 H8 108.557
C3 O4 H11 104.326 O4 C3 H9 108.119
O4 C3 H10 111.002 H5 N1 H6 107.767
H7 C2 H8 107.753 H9 C3 H10 107.325
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.488      
2 C -0.243      
3 C -0.062      
4 O -0.366      
5 H 0.213      
6 H 0.222      
7 H 0.111      
8 H 0.133      
9 H 0.115      
10 H 0.090      
11 H 0.273      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.039 1.141 0.566 3.295
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.609 2.325 0.421
y 2.325 -25.663 -0.311
z 0.421 -0.311 -24.610
Traceless
 xyz
x -1.472 2.325 0.421
y 2.325 -0.054 -0.311
z 0.421 -0.311 1.526
Polar
3z2-r23.052
x2-y2-0.946
xy2.325
xz0.421
yz-0.311


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.865 0.167 0.023
y 0.167 5.662 0.062
z 0.023 0.062 5.182


<r2> (average value of r2) Å2
<r2> 86.346
(<r2>)1/2 9.292