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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HF/aug-cc-pVTZ
 hartrees
Energy at 0K-209.195702
Energy at 298.15K-209.204942
HF Energy-209.195702
Nuclear repulsion energy135.039469
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 HF/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 4125 3756 70.76      
2 A 3812 3470 6.13      
3 A 3730 3396 1.39      
4 A 3217 2929 60.78      
5 A 3203 2916 42.17      
6 A 3125 2845 94.55      
7 A 3109 2830 53.77      
8 A 1791 1631 34.23      
9 A 1637 1490 0.85      
10 A 1623 1477 4.12      
11 A 1570 1430 41.38      
12 A 1533 1396 24.12      
13 A 1480 1348 13.26      
14 A 1436 1307 3.56      
15 A 1354 1233 33.29      
16 A 1277 1163 9.45      
17 A 1214 1105 85.26      
18 A 1152 1048 30.66      
19 A 1084 987 15.25      
20 A 1002 912 52.55      
21 A 932 849 24.97      
22 A 881 802 92.52      
23 A 565 514 26.07      
24 A 475 433 132.84      
25 A 341 311 2.77      
26 A 268 244 9.71      
27 A 186 169 4.98      

Unscaled Zero Point Vibrational Energy (zpe) 23061.7 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 20995.3 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 HF/aug-cc-pVTZ
ABC
0.50659 0.18129 0.15202

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.398 -0.551 0.118
C2 -0.635 0.623 -0.282
C3 0.772 0.538 0.281
O4 1.449 -0.595 -0.171
H5 -1.673 -0.502 1.077
H6 -2.224 -0.663 -0.429
H7 -1.089 1.560 0.034
H8 -0.578 0.634 -1.363
H9 1.346 1.402 -0.030
H10 0.730 0.548 1.370
H11 0.863 -1.331 -0.110

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45612.43352.86190.99820.99652.13542.06683.37082.70252.4034
C21.45611.51742.41562.04642.04911.08881.08302.14282.14402.4682
C32.43351.51741.39512.77313.30442.13772.12941.08221.08981.9120
O42.86192.41561.39513.36283.68193.33592.65262.00422.04880.9425
H50.99822.04642.77313.36281.61132.38352.90563.73582.63822.9203
H60.99652.04913.30443.68191.61132.53832.29434.14243.66403.1747
H72.13541.08882.13773.33592.38352.53831.75292.44082.47393.4921
H82.06681.08302.12942.65262.90562.29431.75292.46313.03122.7402
H93.37082.14281.08222.00423.73584.14242.44082.46311.75132.7762
H102.70252.14401.08982.04882.63823.66402.47393.03121.75132.3956
H112.40342.46821.91200.94252.92033.17473.49212.74022.77622.3956

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 109.830 N1 C2 H7 113.298
N1 C2 H8 108.074 C2 N1 H5 111.619
C2 N1 H6 111.961 C2 C3 O4 112.003
C2 C3 H9 109.901 C2 C3 H10 109.545
C3 C2 H7 109.110 C3 C2 H8 108.789
C3 O4 H11 108.196 O4 C3 H9 107.324
O4 C3 H10 110.471 H5 N1 H6 107.761
H7 C2 H8 107.626 H9 C3 H10 107.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.504      
2 C -0.247      
3 C -0.226      
4 O -0.603      
5 H 0.086      
6 H 0.087      
7 H 0.320      
8 H 0.320      
9 H 0.351      
10 H 0.239      
11 H 0.177      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.699 1.064 0.645 2.972
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.064 1.519 0.581
y 1.519 -25.365 -0.275
z 0.581 -0.275 -24.549
Traceless
 xyz
x -2.107 1.519 0.581
y 1.519 0.442 -0.275
z 0.581 -0.275 1.665
Polar
3z2-r23.330
x2-y2-1.699
xy1.519
xz0.581
yz-0.275


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.936 0.140 0.001
y 0.140 5.778 0.029
z 0.001 0.029 5.258


<r2> (average value of r2) Å2
<r2> 87.804
(<r2>)1/2 9.370