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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYP/TZVP

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 B3LYP/TZVP
Rotational Constants (cm-1) from geometry optimized at B3LYP/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/TZVP
Rotational Constants (cm-1) from geometry optimized at B3LYP/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-210.474661
Energy at 298.15K-210.483768
HF Energy-210.474661
Nuclear repulsion energy134.237683
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 B3LYP/TZVP
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 3707 3579 63.26      
2 A 3591 3466 3.41      
3 A 3505 3384 0.51      
4 A 3081 2974 43.35      
5 A 3071 2965 28.81      
6 A 2979 2876 82.41      
7 A 2952 2850 67.01      
8 A 1663 1605 34.15      
9 A 1514 1462 1.22      
10 A 1499 1447 5.21      
11 A 1443 1393 60.72      
12 A 1410 1361 9.06      
13 A 1373 1326 7.69      
14 A 1327 1281 2.76      
15 A 1252 1209 26.89      
16 A 1190 1149 10.91      
17 A 1098 1060 42.89      
18 A 1057 1020 45.19      
19 A 1003 969 7.03      
20 A 918 886 55.98      
21 A 874 844 17.12      
22 A 808 780 110.25      
23 A 567 547 122.70      
24 A 530 511 26.57      
25 A 325 314 0.56      
26 A 264 255 12.01      
27 A 177 170 6.35      

Unscaled Zero Point Vibrational Energy (zpe) 21587.1 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 20840.2 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 B3LYP/TZVP
ABC
0.48219 0.18583 0.15244

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.372 -0.559 0.121
C2 -0.636 0.651 -0.271
C3 0.789 0.558 0.267
O4 1.420 -0.635 -0.166
H5 -1.679 -0.510 1.086
H6 -2.189 -0.708 -0.456
H7 -1.101 1.587 0.070
H8 -0.597 0.677 -1.362
H9 1.387 1.397 -0.093
H10 0.770 0.612 1.366
H11 0.736 -1.319 -0.100

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.46962.43602.80731.01381.01172.16292.08003.38822.73972.2512
C21.46961.52532.42712.06882.07271.09881.09222.16302.15812.4068
C32.43601.52531.41722.81083.31532.16032.14201.09171.10131.9131
O42.80732.42711.41723.34463.62133.36822.68702.03342.08040.9698
H51.01382.06882.81083.34461.63612.40092.92813.79842.70802.8092
H61.01172.07273.31533.62131.63612.59382.29664.16563.71723.0090
H72.16291.09882.16033.36822.40092.59381.76992.50032.47553.4416
H82.08001.09222.14202.68702.92812.29661.76992.46313.05262.7117
H93.38822.16301.09172.03343.79844.16562.50032.46311.76852.7930
H102.73972.15811.10132.08042.70803.71722.47553.05261.76852.4254
H112.25122.40681.91310.96982.80923.00903.44162.71172.79302.4254

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.841 N1 C2 H7 113.958
N1 C2 H8 107.661 C2 N1 H5 111.504
C2 N1 H6 111.980 C2 C3 O4 111.094
C2 C3 H9 110.393 C2 C3 H10 109.441
C3 C2 H7 109.760 C3 C2 H8 108.715
C3 O4 H11 104.987 O4 C3 H9 107.576
O4 C3 H10 110.765 H5 N1 H6 107.751
H7 C2 H8 107.769 H9 C3 H10 107.495
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.482      
2 C -0.221      
3 C -0.039      
4 O -0.384      
5 H 0.205      
6 H 0.215      
7 H 0.106      
8 H 0.127      
9 H 0.112      
10 H 0.089      
11 H 0.271      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.993 1.137 0.577 3.253
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.019 2.174 0.483
y 2.174 -25.812 -0.286
z 0.483 -0.286 -24.867
Traceless
 xyz
x -1.679 2.174 0.483
y 2.174 0.130 -0.286
z 0.483 -0.286 1.549
Polar
3z2-r23.097
x2-y2-1.206
xy2.174
xz0.483
yz-0.286


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.971 0.168 0.017
y 0.168 5.758 0.059
z 0.017 0.059 5.246


<r2> (average value of r2) Å2
<r2> 87.818
(<r2>)1/2 9.371