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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: TPSSh/6-311G*

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 TPSSh/6-311G*
Rotational Constants (cm-1) from geometry optimized at TPSSh/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at TPSSh/6-311G*
Rotational Constants (cm-1) from geometry optimized at TPSSh/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at TPSSh/6-311G*
 hartrees
Energy at 0K-210.437123
Energy at 298.15K-210.446334
HF Energy-210.437123
Nuclear repulsion energy134.783586
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 TPSSh/6-311G*
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 3589 3457 53.87      
2 A 3563 3432 0.04      
3 A 3479 3351 1.48      
4 A 3088 2975 60.00      
5 A 3078 2965 37.22      
6 A 2983 2873 96.51      
7 A 2940 2832 94.07      
8 A 1713 1650 35.44      
9 A 1535 1479 0.03      
10 A 1514 1458 7.73      
11 A 1468 1414 99.18      
12 A 1416 1364 6.55      
13 A 1380 1329 2.59      
14 A 1334 1285 2.53      
15 A 1263 1216 26.12      
16 A 1194 1150 13.47      
17 A 1100 1060 49.54      
18 A 1059 1020 30.17      
19 A 1009 972 12.10      
20 A 941 906 81.04      
21 A 882 850 10.09      
22 A 833 803 73.78      
23 A 630 607 139.81      
24 A 533 514 10.28      
25 A 326 314 0.47      
26 A 282 271 13.16      
27 A 198 191 6.33      

Unscaled Zero Point Vibrational Energy (zpe) 21665.1 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 20867.8 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 TPSSh/6-311G*
ABC
0.47089 0.19341 0.15608

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.335 -0.564 0.122
C2 -0.630 0.673 -0.265
C3 0.801 0.563 0.262
O4 1.373 -0.658 -0.169
H5 -1.645 -0.507 1.089
H6 -2.164 -0.703 -0.447
H7 -1.114 1.595 0.089
H8 -0.599 0.701 -1.358
H9 1.423 1.377 -0.119
H10 0.795 0.630 1.364
H11 0.637 -1.294 -0.101

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47552.41922.72561.01691.01472.17082.08163.38122.73932.1141
C21.47551.52892.40702.06272.06821.10021.09342.17532.16432.3450
C32.41921.52891.41542.79503.30072.18222.14491.09291.10401.8990
O42.72562.40701.41543.27363.54843.36582.67382.03592.08410.9756
H51.01692.06272.79503.27361.63262.38722.92223.79742.70572.6911
H61.01472.06823.30073.54841.63262.58262.29144.15903.71582.8830
H72.17081.10022.18223.36582.38722.58261.77702.55482.48943.3832
H82.08161.09342.14492.67382.92222.29141.77702.46523.05802.6618
H93.38122.17531.09292.03593.79744.15902.55482.46521.77512.7840
H102.73932.16431.10402.08412.70573.71582.48943.05801.77512.4234
H112.11412.34501.89900.97562.69112.88303.38322.66182.78402.4234

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.254 N1 C2 H7 114.090
N1 C2 H8 107.321 C2 N1 H5 110.348
C2 N1 H6 110.957 C2 C3 O4 109.609
C2 C3 H9 111.043 C2 C3 H10 109.516
C3 C2 H7 111.156 C3 C2 H8 108.624
C3 O4 H11 103.633 O4 C3 H9 107.824
O4 C3 H10 111.025 H5 N1 H6 106.946
H7 C2 H8 108.216 H9 C3 H10 107.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.778      
2 C -0.315      
3 C -0.132      
4 O -0.572      
5 H 0.319      
6 H 0.331      
7 H 0.186      
8 H 0.212      
9 H 0.198      
10 H 0.165      
11 H 0.386      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.136 1.163 0.584 3.395
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.595 0.207 0.037
y 0.207 5.313 0.070
z 0.037 0.070 4.884


<r2> (average value of r2) Å2
<r2> 86.078
(<r2>)1/2 9.278