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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: TPSSh/6-31+G**

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-210.412263
Energy at 298.15K-210.421379
HF Energy-210.412263
Nuclear repulsion energy134.296357
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/6-31+G**
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 3647 3510 80.88      
2 A 3593 3458 3.63      
3 A 3498 3367 0.10      
4 A 3102 2985 45.54      
5 A 3092 2976 30.61      
6 A 2997 2884 88.50      
7 A 2966 2854 74.68      
8 A 1670 1607 34.97      
9 A 1525 1468 0.79      
10 A 1510 1454 4.02      
11 A 1440 1386 66.81      
12 A 1403 1350 14.23      
13 A 1361 1310 5.06      
14 A 1323 1273 4.04      
15 A 1246 1200 25.28      
16 A 1181 1137 10.93      
17 A 1098 1057 50.68      
18 A 1057 1017 45.04      
19 A 999 961 8.45      
20 A 921 886 70.81      
21 A 877 844 10.79      
22 A 818 788 93.91      
23 A 596 574 130.35      
24 A 528 508 11.41      
25 A 318 306 0.56      
26 A 273 262 10.80      
27 A 178 172 6.26      

Unscaled Zero Point Vibrational Energy (zpe) 21608.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 20798.1 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/6-31+G**
ABC
0.47212 0.19011 0.15408

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.349 -0.563 0.121
C2 -0.636 0.668 -0.266
C3 0.798 0.565 0.262
O4 1.393 -0.652 -0.167
H5 -1.657 -0.521 1.091
H6 -2.174 -0.715 -0.452
H7 -1.111 1.593 0.096
H8 -0.611 0.703 -1.359
H9 1.413 1.385 -0.119
H10 0.793 0.626 1.364
H11 0.670 -1.307 -0.107

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47452.42872.75811.01831.01622.16972.08323.38822.74702.1636
C21.47451.53112.42262.07262.07701.10101.09452.17562.16762.3735
C32.42871.53111.42082.80903.31322.17462.15191.09391.10371.9120
O42.75812.42261.42083.30183.57853.37352.69662.03752.08270.9773
H51.01832.07262.80903.30181.63882.39902.93163.81052.71902.7329
H61.01622.07703.31323.57851.63882.59992.29724.16973.72822.9253
H72.16971.10102.17463.37352.39902.59991.77812.54192.48343.4098
H82.08321.09452.15192.69662.93162.29721.77812.46953.06452.6926
H93.38822.17561.09392.03753.81054.16972.54192.46951.77732.7926
H102.74702.16761.10372.08272.71903.72822.48343.06451.77732.4322
H112.16362.37351.91200.97732.73292.92533.40982.69262.79262.4322

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.797 N1 C2 H7 114.007
N1 C2 H8 107.443 C2 N1 H5 111.168
C2 N1 H6 111.674 C2 C3 O4 110.258
C2 C3 H9 110.859 C2 C3 H10 109.648
C3 C2 H7 110.350 C3 C2 H8 108.950
C3 O4 H11 104.216 O4 C3 H9 107.533
O4 C3 H10 110.552 H5 N1 H6 107.315
H7 C2 H8 108.165 H9 C3 H10 107.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.676      
2 C -0.317      
3 C -0.052      
4 O -0.502      
5 H 0.298      
6 H 0.300      
7 H 0.141      
8 H 0.168      
9 H 0.149      
10 H 0.125      
11 H 0.367      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.100 1.334 0.604 3.428
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 6.189 0.062 0.018
y 0.062 5.933 0.084
z 0.018 0.084 5.343


<r2> (average value of r2) Å2
<r2> 87.207
(<r2>)1/2 9.338