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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
Rotational Constants (cm-1) from geometry optimized at B3LYP/CEP-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/CEP-31G*
Rotational Constants (cm-1) from geometry optimized at B3LYP/CEP-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYP/CEP-31G*
 hartrees
Energy at 0K-41.378018
Energy at 298.15K-41.387054
HF Energy-41.378018
Nuclear repulsion energy78.512903
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/CEP-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 3703 3576 54.69      
2 A 3576 3453 0.39      
3 A 3485 3365 0.41      
4 A 3098 2992 70.41      
5 A 3087 2981 42.07      
6 A 2995 2892 113.21      
7 A 2972 2870 80.33      
8 A 1673 1616 32.34      
9 A 1507 1455 0.38      
10 A 1491 1440 6.43      
11 A 1446 1397 75.39      
12 A 1397 1349 15.94      
13 A 1359 1312 4.19      
14 A 1314 1269 2.26      
15 A 1244 1202 30.43      
16 A 1174 1134 9.22      
17 A 1098 1060 55.39      
18 A 1052 1016 31.45      
19 A 996 962 16.10      
20 A 932 900 81.63      
21 A 869 840 10.96      
22 A 829 800 66.78      
23 A 557 538 148.06      
24 A 518 500 13.77      
25 A 313 302 0.44      
26 A 269 260 14.64      
27 A 171 165 5.77      

Unscaled Zero Point Vibrational Energy (zpe) 21560.7 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 20821.2 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/CEP-31G*
ABC
0.47046 0.18314 0.15008

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.376 -0.576 0.121
C2 -0.644 0.661 -0.277
C3 0.797 0.563 0.275
O4 1.429 -0.640 -0.173
H5 -1.669 -0.502 1.101
H6 -2.230 -0.675 -0.434
H7 -1.125 1.601 0.067
H8 -0.599 0.682 -1.379
H9 1.405 1.411 -0.086
H10 0.775 0.609 1.386
H11 0.725 -1.318 -0.107

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.49052.45822.82041.02541.02372.19192.10623.42402.76222.2393
C21.49051.54652.44962.07322.07951.11061.10392.19102.18692.4122
C32.45821.54651.43112.81083.34702.19412.16771.10371.11301.9213
O42.82042.44961.43113.35233.66853.40622.70482.05332.10240.9795
H51.02542.07322.81083.35231.64272.40532.94903.81052.69992.8028
H61.02372.07953.34703.66851.64272.57952.32334.20613.74073.0419
H72.19191.11062.19413.40622.40532.57951.79272.54202.51653.4602
H82.10621.10392.16772.70482.94902.32331.79272.49423.08902.7152
H93.42402.19101.10372.05333.81054.20612.54202.49421.79142.8129
H102.76222.18691.11302.10242.69993.74072.51653.08901.79142.4387
H112.23932.41221.92130.97952.80283.04193.46022.71522.81292.4387

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.070 N1 C2 H7 114.052
N1 C2 H8 107.623 C2 N1 H5 109.597
C2 N1 H6 110.219 C2 C3 O4 110.655
C2 C3 H9 110.417 C2 C3 H10 109.550
C3 C2 H7 110.252 C3 C2 H8 108.598
C3 O4 H11 104.124 O4 C3 H9 107.499
O4 C3 H10 110.838 H5 N1 H6 106.581
H7 C2 H8 108.098 H9 C3 H10 107.824
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.575      
2 C -0.253      
3 C -0.195      
4 O -0.461      
5 H 0.255      
6 H 0.278      
7 H 0.146      
8 H 0.147      
9 H 0.169      
10 H 0.116      
11 H 0.373      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.166 1.318 0.664 3.493
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.323 2.009 0.315
y 2.009 -25.181 -0.234
z 0.315 -0.234 -24.116
Traceless
 xyz
x -1.674 2.009 0.315
y 2.009 0.038 -0.234
z 0.315 -0.234 1.636
Polar
3z2-r23.272
x2-y2-1.142
xy2.009
xz0.315
yz-0.234


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.356 0.284 0.084
y 0.284 4.967 0.040
z 0.084 0.040 4.477


<r2> (average value of r2) Å2
<r2> 75.217
(<r2>)1/2 8.673