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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at TPSSh/6-31G**
 hartrees
Energy at 0K-210.398637
Energy at 298.15K-210.407834
HF Energy-210.398637
Nuclear repulsion energy134.696729
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/6-31G**
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 3618 3468 80.22      
2 A 3578 3430 0.46      
3 A 3486 3342 0.50      
4 A 3096 2969 46.93      
5 A 3082 2955 42.12      
6 A 2992 2869 85.36      
7 A 2942 2820 91.87      
8 A 1672 1603 26.85      
9 A 1539 1475 0.56      
10 A 1517 1455 4.75      
11 A 1463 1402 100.86      
12 A 1413 1355 11.22      
13 A 1380 1323 2.51      
14 A 1330 1275 2.70      
15 A 1259 1207 25.04      
16 A 1193 1144 8.53      
17 A 1107 1061 57.67      
18 A 1064 1020 29.49      
19 A 1007 965 10.46      
20 A 939 900 67.83      
21 A 883 846 8.73      
22 A 831 797 79.82      
23 A 625 599 129.05      
24 A 536 514 8.40      
25 A 324 311 0.79      
26 A 284 272 13.55      
27 A 195 187 7.27      

Unscaled Zero Point Vibrational Energy (zpe) 21677.2 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 20781.9 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 TPSSh/6-31G**
ABC
0.47077 0.19313 0.15577

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.335 -0.567 0.120
C2 -0.633 0.672 -0.263
C3 0.803 0.562 0.260
O4 1.376 -0.659 -0.169
H5 -1.633 -0.515 1.093
H6 -2.177 -0.692 -0.437
H7 -1.112 1.596 0.098
H8 -0.606 0.710 -1.356
H9 1.419 1.381 -0.125
H10 0.797 0.640 1.363
H11 0.626 -1.285 -0.106

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47442.42112.72721.01901.01682.17442.08273.38152.74732.1002
C21.47441.53202.41172.06052.06721.10151.09462.17502.16532.3325
C32.42111.53201.41482.79003.30652.18242.14941.09491.10591.8907
O42.72722.41171.41483.26523.56263.36842.68572.04122.09010.9786
H51.01902.06052.79003.26521.63262.39082.92413.79312.70402.6703
H61.01682.06723.30653.56261.63262.57932.29674.16163.72232.8838
H72.17441.10152.18243.36842.39082.57931.77712.54952.48133.3708
H82.08271.09462.14942.68572.92412.29671.77712.46343.06082.6572
H93.38152.17501.09492.04123.79314.16162.54952.46341.77432.7815
H102.74732.16531.10592.09012.70403.72232.48133.06081.77432.4277
H112.10022.33251.89070.97862.67032.88383.37082.65722.78152.4277

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.269 N1 C2 H7 114.383
N1 C2 H8 107.409 C2 N1 H5 110.122
C2 N1 H6 110.817 C2 C3 O4 109.791
C2 C3 H9 110.681 C2 C3 H10 109.279
C3 C2 H7 110.878 C3 C2 H8 108.690
C3 O4 H11 102.840 O4 C3 H9 108.168
O4 C3 H10 111.441 H5 N1 H6 106.641
H7 C2 H8 108.040 H9 C3 H10 107.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.655      
2 C -0.134      
3 C 0.047      
4 O -0.560      
5 H 0.262      
6 H 0.266      
7 H 0.103      
8 H 0.139      
9 H 0.118      
10 H 0.087      
11 H 0.328      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.055 1.126 0.555 3.302
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 5.357 0.277 -0.011
y 0.277 5.078 0.061
z -0.011 0.061 4.674


<r2> (average value of r2) Å2
<r2> 85.926
(<r2>)1/2 9.270