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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: HF/CEP-121G*

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/CEP-121G*
Rotational Constants (cm-1) from geometry optimized at HF/CEP-121G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at HF/CEP-121G*
Rotational Constants (cm-1) from geometry optimized at HF/CEP-121G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-40.420834
Energy at 298.15K-40.430109
HF Energy-40.420834
Nuclear repulsion energy79.391507
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/CEP-121G*
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 4098 3702 62.00      
2 A 3808 3440 0.79      
3 A 3725 3366 0.21      
4 A 3260 2945 83.76      
5 A 3245 2932 53.17      
6 A 3161 2856 119.89      
7 A 3146 2842 71.47      
8 A 1836 1659 44.70      
9 A 1650 1490 0.15      
10 A 1633 1475 4.14      
11 A 1586 1432 72.25      
12 A 1535 1387 34.35      
13 A 1489 1345 9.76      
14 A 1441 1302 3.60      
15 A 1358 1227 36.23      
16 A 1277 1154 13.32      
17 A 1215 1098 87.88      
18 A 1151 1040 20.18      
19 A 1090 984 31.68      
20 A 1023 924 89.15      
21 A 934 844 30.53      
22 A 908 820 61.17      
23 A 566 511 57.14      
24 A 513 463 143.13      
25 A 340 307 1.44      
26 A 276 249 12.82      
27 A 190 172 5.09      

Unscaled Zero Point Vibrational Energy (zpe) 23226.1 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 20982.5 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/CEP-121G*
ABC
0.49439 0.18178 0.15133

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.392 -0.560 0.122
C2 -0.637 0.636 -0.282
C3 0.782 0.548 0.280
O4 1.441 -0.610 -0.172
H5 -1.695 -0.481 1.076
H6 -2.216 -0.671 -0.438
H7 -1.103 1.570 0.039
H8 -0.583 0.647 -1.367
H9 1.369 1.401 -0.046
H10 0.747 0.566 1.372
H11 0.825 -1.328 -0.096

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47032.44462.84831.00401.00252.15062.07993.38982.72122.3557
C21.47031.52902.42542.05182.05491.09221.08602.15982.15822.4552
C32.44461.52901.40672.79763.31452.15772.14131.08531.09291.9136
O42.84832.42541.40673.37763.66693.35672.66522.01582.06140.9497
H51.00402.05182.79763.37761.61212.37282.91103.76622.67362.9049
H61.00252.05493.31453.66691.61212.54672.29434.15843.68583.1293
H72.15061.09222.15773.35672.37282.54671.76052.47892.49133.4831
H82.07991.08602.14132.66522.91102.29431.76052.47453.04592.7381
H93.38982.15981.08532.01583.76624.15842.47892.47451.75882.7831
H102.72122.15821.09292.06142.67363.68582.49133.04591.75882.3978
H112.35572.45521.91360.94972.90493.12933.48312.73812.78312.3978

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 109.174 N1 C2 H7 113.305
N1 C2 H8 107.959 C2 N1 H5 110.630
C2 N1 H6 110.992 C2 C3 O4 111.351
C2 C3 H9 110.255 C2 C3 H10 109.683
C3 C2 H7 109.688 C3 C2 H8 108.757
C3 O4 H11 107.005 O4 C3 H9 107.281
O4 C3 H10 110.489 H5 N1 H6 106.921
H7 C2 H8 107.848 H9 C3 H10 107.690
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.809      
2 C -0.202      
3 C -0.012      
4 O -0.669      
5 H 0.325      
6 H 0.341      
7 H 0.143      
8 H 0.159      
9 H 0.154      
10 H 0.115      
11 H 0.457      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.037 1.224 0.685 3.345
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.891 1.643 0.575
y 1.643 -25.304 -0.240
z 0.575 -0.240 -24.469
Traceless
 xyz
x -2.004 1.643 0.575
y 1.643 0.376 -0.240
z 0.575 -0.240 1.629
Polar
3z2-r23.258
x2-y2-1.587
xy1.643
xz0.575
yz-0.240


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.074 0.246 0.005
y 0.246 5.003 0.030
z 0.005 0.030 4.706


<r2> (average value of r2) Å2
<r2> 74.846
(<r2>)1/2 8.651