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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: PBEPBE/aug-cc-pVTZ

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBEPBE/aug-cc-pVTZ
 hartrees
Energy at 0K-210.217912
Energy at 298.15K-210.226912
HF Energy-210.217912
Nuclear repulsion energy134.010799
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 PBEPBE/aug-cc-pVTZ
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 3555 3532 74.37      
2 A 3506 3483 4.45      
3 A 3420 3398 0.41      
4 A 3006 2987 33.50      
5 A 2997 2977 28.45      
6 A 2909 2890 75.67      
7 A 2870 2851 70.66      
8 A 1600 1589 25.99      
9 A 1452 1443 0.88      
10 A 1439 1429 6.83      
11 A 1390 1381 64.07      
12 A 1349 1341 7.57      
13 A 1314 1306 3.92      
14 A 1277 1269 3.01      
15 A 1207 1199 22.79      
16 A 1146 1138 5.97      
17 A 1070 1063 36.87      
18 A 1030 1023 56.68      
19 A 968 962 5.50      
20 A 890 884 46.21      
21 A 857 851 9.14      
22 A 781 776 82.72      
23 A 565 561 94.51      
24 A 518 514 11.78      
25 A 311 309 0.68      
26 A 256 255 10.37      
27 A 166 165 6.63      

Unscaled Zero Point Vibrational Energy (zpe) 20923.0 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 20787.0 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 PBEPBE/aug-cc-pVTZ
ABC
0.47480 0.18781 0.15290

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.359 -0.565 0.120
C2 -0.637 0.660 -0.267
C3 0.793 0.563 0.261
O4 1.409 -0.647 -0.164
H5 -1.663 -0.517 1.093
H6 -2.193 -0.701 -0.449
H7 -1.106 1.596 0.090
H8 -0.607 0.696 -1.365
H9 1.400 1.399 -0.115
H10 0.783 0.629 1.369
H11 0.687 -1.308 -0.116

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47322.43342.78311.02121.01892.17562.08823.39442.75222.1889
C21.47321.52742.42942.07112.07571.10621.09992.17212.16652.3762
C32.43341.52741.42232.80953.31952.16892.15061.09981.11001.9109
O42.78312.42941.42233.32203.61303.37922.70352.04652.09090.9798
H51.02122.07112.80953.32201.64132.40492.93843.81022.71602.7586
H61.01892.07573.31953.61301.64132.59832.30384.17533.73302.9615
H72.17561.10622.16893.37922.40492.59831.78262.52222.47803.4188
H82.08821.09992.15062.70352.93842.30381.78262.46713.06862.6928
H93.39442.17211.09982.04653.81024.17532.52222.46711.78212.7992
H102.75222.16651.11002.09092.71603.73302.47803.06861.78212.4426
H112.18892.37621.91090.97982.75862.96153.41882.69282.79922.4426

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.369 N1 C2 H7 114.267
N1 C2 H8 107.615 C2 N1 H5 110.961
C2 N1 H6 111.493 C2 C3 O4 110.846
C2 C3 H9 110.485 C2 C3 H10 109.438
C3 C2 H7 109.854 C3 C2 H8 108.790
C3 O4 H11 103.880 O4 C3 H9 107.792
O4 C3 H10 110.711 H5 N1 H6 107.122
H7 C2 H8 107.811 H9 C3 H10 107.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.295      
2 C -0.088      
3 C -0.096      
4 O -0.510      
5 H 0.043      
6 H 0.039      
7 H 0.202      
8 H 0.183      
9 H 0.244      
10 H 0.125      
11 H 0.152      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.814 1.116 0.514 3.070
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.025 2.277 0.408
y 2.277 -26.290 -0.308
z 0.408 -0.308 -25.191
Traceless
 xyz
x -1.284 2.277 0.408
y 2.277 -0.183 -0.308
z 0.408 -0.308 1.467
Polar
3z2-r22.934
x2-y2-0.734
xy2.277
xz0.408
yz-0.308


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.236 0.034 0.001
y 0.034 6.898 0.104
z 0.001 0.104 6.170


<r2> (average value of r2) Å2
<r2> 87.832
(<r2>)1/2 9.372