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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: BLYP/6-31G**

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 BLYP/6-31G**
Rotational Constants (cm-1) from geometry optimized at BLYP/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at BLYP/6-31G**
Rotational Constants (cm-1) from geometry optimized at BLYP/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-210.304890
Energy at 298.15K-210.313952
HF Energy-210.304890
Nuclear repulsion energy133.288483
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 BLYP/6-31G**
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 3516 3489 59.34      
2 A 3467 3440 0.01      
3 A 3379 3353 1.55      
4 A 3009 2985 43.63      
5 A 2994 2971 40.19      
6 A 2900 2877 87.22      
7 A 2846 2824 90.91      
8 A 1621 1609 21.41      
9 A 1488 1476 0.82      
10 A 1469 1458 5.73      
11 A 1423 1412 97.61      
12 A 1372 1362 9.70      
13 A 1345 1335 1.25      
14 A 1292 1282 2.79      
15 A 1224 1214 21.66      
16 A 1161 1152 9.57      
17 A 1061 1053 35.60      
18 A 1021 1013 37.96      
19 A 980 973 6.75      
20 A 910 903 62.66      
21 A 846 839 10.29      
22 A 803 797 78.48      
23 A 587 582 123.36      
24 A 528 524 8.70      
25 A 317 315 0.49      
26 A 272 270 14.38      
27 A 181 180 7.62      

Unscaled Zero Point Vibrational Energy (zpe) 21005.5 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 20843.8 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 BLYP/6-31G**
ABC
0.46778 0.18641 0.15143

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.360 -0.575 0.119
C2 -0.642 0.668 -0.267
C3 0.803 0.564 0.264
O4 1.412 -0.653 -0.169
H5 -1.666 -0.511 1.097
H6 -2.212 -0.685 -0.440
H7 -1.119 1.605 0.089
H8 -0.613 0.703 -1.369
H9 1.412 1.403 -0.113
H10 0.788 0.643 1.376
H11 0.675 -1.303 -0.098

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.48732.44912.78791.02691.02462.19422.09943.41362.77092.1724
C21.48731.54292.44362.07382.07981.10981.10232.18682.17852.3771
C32.44911.54291.42792.81853.33832.19222.16551.10301.11481.9065
O42.78792.44361.42793.33103.63393.40082.71582.05622.11070.9856
H51.02692.07382.81853.33101.64032.40712.94353.82092.72572.7452
H61.02462.07983.33833.63391.64032.59202.31254.19513.74942.9724
H72.19421.10982.19223.40082.40712.59201.78682.54652.49353.4222
H82.09941.10232.16552.71582.94352.31251.78682.48333.08212.7023
H93.41362.18681.10302.05623.82094.19512.54652.48331.78432.8049
H102.77092.17851.11482.11072.72573.74942.49353.08211.78432.4437
H112.17242.37711.90650.98562.74522.97243.42222.70232.80492.4437

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.835 N1 C2 H7 114.532
N1 C2 H8 107.404 C2 N1 H5 109.796
C2 N1 H6 110.428 C2 C3 O4 110.623
C2 C3 H9 110.374 C2 C3 H10 109.042
C3 C2 H7 110.396 C3 C2 H8 108.762
C3 O4 H11 102.821 O4 C3 H9 107.984
O4 C3 H10 111.628 H5 N1 H6 106.178
H7 C2 H8 107.751 H9 C3 H10 107.129
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.574      
2 C -0.069      
3 C 0.093      
4 O -0.516      
5 H 0.231      
6 H 0.233      
7 H 0.067      
8 H 0.101      
9 H 0.083      
10 H 0.055      
11 H 0.298      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.950 0.993 0.538 3.158
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.746 1.970 0.246
y 1.970 -25.474 -0.339
z 0.246 -0.339 -24.550
Traceless
 xyz
x -0.734 1.970 0.246
y 1.970 -0.326 -0.339
z 0.246 -0.339 1.061
Polar
3z2-r22.121
x2-y2-0.272
xy1.970
xz0.246
yz-0.339


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.576 0.271 -0.018
y 0.271 5.224 0.066
z -0.018 0.066 4.775


<r2> (average value of r2) Å2
<r2> 87.936
(<r2>)1/2 9.377