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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: PBEPBE/6-31+G**

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBEPBE/6-31+G**
 hartrees
Energy at 0K-210.150187
Energy at 298.15K-210.159228
HF Energy-210.150187
Nuclear repulsion energy133.805098
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 PBEPBE/6-31+G**
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 3550 3509 85.32      
2 A 3537 3496 5.25      
3 A 3438 3399 0.19      
4 A 3028 2994 36.83      
5 A 3019 2985 28.63      
6 A 2923 2890 83.39      
7 A 2883 2850 78.27      
8 A 1611 1593 36.51      
9 A 1460 1443 1.40      
10 A 1447 1430 6.23      
11 A 1396 1380 72.37      
12 A 1352 1337 9.78      
13 A 1318 1303 2.58      
14 A 1280 1265 4.14      
15 A 1208 1195 21.95      
16 A 1149 1136 6.75      
17 A 1077 1065 44.47      
18 A 1039 1027 54.74      
19 A 971 960 4.65      
20 A 891 881 60.91      
21 A 861 851 9.27      
22 A 789 780 104.38      
23 A 593 586 120.43      
24 A 525 519 11.40      
25 A 317 313 0.44      
26 A 267 264 11.00      
27 A 173 171 6.74      

Unscaled Zero Point Vibrational Energy (zpe) 21050.2 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 20810.2 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 PBEPBE/6-31+G**
ABC
0.46993 0.18862 0.15296

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.353 -0.564 0.121
C2 -0.639 0.668 -0.264
C3 0.799 0.564 0.260
O4 1.401 -0.654 -0.166
H5 -1.666 -0.523 1.095
H6 -2.180 -0.722 -0.459
H7 -1.111 1.604 0.099
H8 -0.614 0.707 -1.367
H9 1.413 1.396 -0.124
H10 0.793 0.635 1.372
H11 0.669 -1.309 -0.105

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47552.43442.77071.02441.02192.18242.09193.40002.75902.1667
C21.47551.53392.43232.07902.08441.11021.10362.18232.17442.3754
C32.43441.53391.42352.82093.32352.18102.15941.10321.11401.9128
O42.77072.43231.42353.31893.59343.38812.71152.05052.09640.9846
H51.02442.07902.82093.31891.64932.41392.94673.82812.73262.7405
H61.02192.08443.32353.59341.64932.62052.30624.18493.74622.9300
H72.18241.11022.18103.38812.41392.62051.78952.54292.48693.4202
H82.09191.10362.15942.71152.94672.30621.78952.47623.07972.7021
H93.40002.18231.10322.05053.82814.18492.54292.47621.78862.8061
H102.75902.17441.11402.09642.73263.74622.48693.07971.78862.4447
H112.16672.37541.91280.98462.74052.93003.42022.70212.80612.4447

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 107.964 N1 C2 H7 114.394
N1 C2 H8 107.536 C2 N1 H5 111.255
C2 N1 H6 111.869 C2 C3 O4 110.599
C2 C3 H9 110.632 C2 C3 H10 109.378
C3 C2 H7 110.115 C3 C2 H8 108.821
C3 O4 H11 103.679 O4 C3 H9 107.813
O4 C3 H10 110.823 H5 N1 H6 107.415
H7 C2 H8 107.868 H9 C3 H10 107.542
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.657      
2 C -0.362      
3 C -0.097      
4 O -0.470      
5 H 0.299      
6 H 0.301      
7 H 0.153      
8 H 0.178      
9 H 0.159      
10 H 0.137      
11 H 0.360      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.091 1.237 0.575 3.378
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.208 2.534 0.461
y 2.534 -26.356 -0.336
z 0.461 -0.336 -25.205
Traceless
 xyz
x -1.427 2.534 0.461
y 2.534 -0.150 -0.336
z 0.461 -0.336 1.577
Polar
3z2-r23.154
x2-y2-0.851
xy2.534
xz0.461
yz-0.336


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.551 0.016 0.030
y 0.016 6.238 0.107
z 0.030 0.107 5.599


<r2> (average value of r2) Å2
<r2> 87.926
(<r2>)1/2 9.377