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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: PBEPBE/STO-3G

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at PBEPBE/STO-3G
 hartrees
Energy at 0K-207.389310
Energy at 298.15K-207.398444
HF Energy-207.389310
Nuclear repulsion energy132.434905
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/STO-3G
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 3617 3304 4.30      
2 A 3431 3135 10.68      
3 A 3373 3081 3.59      
4 A 3258 2977 35.98      
5 A 3244 2964 52.87      
6 A 3228 2949 101.63      
7 A 3086 2819 63.75      
8 A 1789 1635 33.82      
9 A 1729 1580 89.27      
10 A 1645 1503 2.29      
11 A 1605 1466 0.21      
12 A 1448 1323 2.06      
13 A 1411 1289 2.60      
14 A 1367 1248 1.66      
15 A 1288 1176 13.89      
16 A 1216 1111 3.59      
17 A 1130 1033 1.91      
18 A 1095 1000 12.45      
19 A 1045 955 2.45      
20 A 973 889 49.38      
21 A 915 836 7.44      
22 A 886 809 46.47      
23 A 820 749 58.33      
24 A 593 541 3.88      
25 A 408 372 24.49      
26 A 312 285 23.08      
27 A 180 165 10.29      

Unscaled Zero Point Vibrational Energy (zpe) 22545.3 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 20597.4 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/STO-3G
ABC
0.42098 0.20421 0.15383

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.259 -0.617 0.094
C2 -0.658 0.757 -0.202
C3 0.868 0.595 0.197
O4 1.304 -0.752 -0.148
H5 -1.606 -0.584 1.101
H6 -2.154 -0.699 -0.475
H7 -1.156 1.593 0.340
H8 -0.751 0.930 -1.295
H9 1.487 1.357 -0.338
H10 0.960 0.820 1.300
H11 0.343 -1.197 -0.079

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.52812.44962.57711.06521.06442.22592.13993.40892.90501.7125
C21.52811.58582.47532.09602.10511.11441.11012.23182.20872.1992
C32.44961.58581.45702.88543.35552.26132.22731.11831.12941.8879
O42.57712.47531.45703.17073.47373.43332.89232.12492.16511.0610
H51.06522.09602.88543.17071.67212.34942.95983.92482.93132.3595
H61.06442.10513.35553.47371.67212.62942.30084.18383.89282.5774
H72.22591.11442.26133.43332.34942.62941.81042.73932.44843.1955
H82.13991.11012.22732.89232.95982.30081.81042.47153.11032.6836
H93.40892.23181.11832.12493.92484.18382.73932.47151.80322.8105
H102.90502.20871.12942.16512.93133.89282.44843.11031.80322.5205
H111.71252.19921.88791.06102.35952.57743.19552.68362.81052.5205

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 103.739 N1 C2 H7 113.862
N1 C2 H8 107.350 C2 N1 H5 106.485
C2 N1 H6 107.231 C2 C3 O4 108.802
C2 C3 H9 110.043 C2 C3 H10 107.685
C3 C2 H7 112.576 C3 C2 H8 110.168
C3 O4 H11 95.857 O4 C3 H9 110.506
O4 C3 H10 113.063 H5 N1 H6 103.473
H7 C2 H8 108.940 H9 C3 H10 106.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.358      
2 C -0.094      
3 C -0.071      
4 O -0.268      
5 H 0.173      
6 H 0.174      
7 H 0.072      
8 H 0.084      
9 H 0.067      
10 H 0.047      
11 H 0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.395 1.195 0.505 3.635
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.383 1.937 -0.147
y 1.937 -24.326 -0.443
z -0.147 -0.443 -22.509
Traceless
 xyz
x 1.034 1.937 -0.147
y 1.937 -1.880 -0.443
z -0.147 -0.443 0.846
Polar
3z2-r21.691
x2-y21.943
xy1.937
xz-0.147
yz-0.443


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.243 0.412 0.006
y 0.412 2.814 0.061
z 0.006 0.061 2.425


<r2> (average value of r2) Å2
<r2> 85.264
(<r2>)1/2 9.234