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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G
Rotational Constants (cm-1) from geometry optimized at B3PW91/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3PW91/3-21G
Rotational Constants (cm-1) from geometry optimized at B3PW91/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3PW91/3-21G
 hartrees
Energy at 0K-209.148705
Energy at 298.15K-209.158052
HF Energy-209.148705
Nuclear repulsion energy134.548225
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 B3PW91/3-21G
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 3558 3420 3.78      
2 A 3452 3318 0.31      
3 A 3182 3059 105.47      
4 A 3125 3004 30.62      
5 A 3095 2975 56.56      
6 A 3029 2911 60.78      
7 A 2952 2838 93.80      
8 A 1709 1643 29.49      
9 A 1579 1517 0.96      
10 A 1544 1484 29.37      
11 A 1503 1444 121.64      
12 A 1416 1361 1.25      
13 A 1395 1341 4.98      
14 A 1338 1286 2.25      
15 A 1267 1218 24.11      
16 A 1194 1148 12.22      
17 A 1083 1041 8.38      
18 A 1050 1009 51.71      
19 A 1008 968 1.60      
20 A 907 872 37.56      
21 A 877 843 15.09      
22 A 834 802 179.03      
23 A 746 717 112.65      
24 A 564 542 9.76      
25 A 351 337 3.27      
26 A 310 298 11.73      
27 A 201 193 11.58      

Unscaled Zero Point Vibrational Energy (zpe) 21633.4 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20794.1 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 B3PW91/3-21G
ABC
0.44303 0.20385 0.15837

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.299 -0.551 0.123
C2 -0.623 0.721 -0.243
C3 0.837 0.578 0.238
O4 1.304 -0.725 -0.161
H5 -1.589 -0.574 1.104
H6 -2.081 -0.789 -0.488
H7 -1.099 1.625 0.164
H8 -0.623 0.780 -1.336
H9 1.467 1.347 -0.222
H10 0.865 0.724 1.334
H11 0.437 -1.250 -0.099

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.48652.41932.62441.02281.02032.18642.08763.37242.78801.8843
C21.48651.54422.41042.10342.11261.09991.09462.18192.16792.2421
C32.41931.54421.44022.82233.30302.20232.15671.09511.10591.9011
O42.62442.41041.44023.16133.40113.37652.71242.07892.12761.0156
H51.02282.10342.82233.16131.67982.44202.95283.84552.78552.4510
H61.02032.11263.30303.40111.67982.68652.30274.14933.77912.5889
H72.18641.09992.20233.37652.44202.68651.78622.60912.45683.2699
H82.08761.09462.15672.71242.95282.30271.78622.43553.05702.6024
H93.37242.18191.09512.07893.84554.14932.60912.43551.78092.7962
H102.78802.16791.10592.12762.78553.77912.45683.05701.78092.4759
H111.88432.24211.90111.01562.45102.58893.26992.60242.79622.4759

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 105.914 N1 C2 H7 114.596
N1 C2 H8 106.978 C2 N1 H5 112.606
C2 N1 H6 113.560 C2 C3 O4 107.685
C2 C3 H9 110.363 C2 C3 H10 108.648
C3 C2 H7 111.696 C3 C2 H8 108.428
C3 O4 H11 100.008 O4 C3 H9 109.416
O4 C3 H10 112.709 H5 N1 H6 110.609
H7 C2 H8 108.963 H9 C3 H10 108.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.709      
2 C -0.334      
3 C -0.146      
4 O -0.588      
5 H 0.298      
6 H 0.303      
7 H 0.196      
8 H 0.239      
9 H 0.211      
10 H 0.172      
11 H 0.358      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.710 1.256 0.505 3.949
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.561 3.427 0.277
y 3.427 -25.176 -0.450
z 0.277 -0.450 -23.908
Traceless
 xyz
x -1.019 3.427 0.277
y 3.427 -0.441 -0.450
z 0.277 -0.450 1.461
Polar
3z2-r22.921
x2-y2-0.385
xy3.427
xz0.277
yz-0.450


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.730 0.359 0.005
y 0.359 4.578 0.120
z 0.005 0.120 4.145


<r2> (average value of r2) Å2
<r2> 84.702
(<r2>)1/2 9.203