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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-209.309435
Energy at 298.15K-209.318740
HF Energy-209.309435
Nuclear repulsion energy136.511284
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 LSDA/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 3554 3488 8.81      
2 A 3449 3384 0.25      
3 A 3371 3308 179.51      
4 A 3032 2975 24.62      
5 A 3003 2947 38.48      
6 A 2939 2884 59.44      
7 A 2837 2784 96.06      
8 A 1588 1558 41.12      
9 A 1463 1435 0.38      
10 A 1455 1428 122.84      
11 A 1428 1401 24.10      
12 A 1351 1326 5.25      
13 A 1325 1300 2.39      
14 A 1279 1255 2.83      
15 A 1216 1193 17.23      
16 A 1173 1151 10.34      
17 A 1128 1107 84.93      
18 A 1092 1072 13.02      
19 A 972 954 1.95      
20 A 913 896 43.68      
21 A 889 873 9.46      
22 A 805 790 121.02      
23 A 736 722 86.49      
24 A 555 545 7.45      
25 A 351 345 2.22      
26 A 294 289 11.77      
27 A 219 215 10.24      

Unscaled Zero Point Vibrational Energy (zpe) 21207.8 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 20811.2 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 LSDA/6-31G**
ABC
0.46842 0.20644 0.16313

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.287 -0.547 0.116
C2 -0.615 0.689 -0.242
C3 0.818 0.550 0.239
O4 1.303 -0.689 -0.164
H5 -1.557 -0.549 1.105
H6 -2.128 -0.712 -0.441
H7 -1.086 1.615 0.150
H8 -0.608 0.756 -1.345
H9 1.448 1.357 -0.178
H10 0.834 0.674 1.352
H11 0.473 -1.239 -0.124

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45212.37652.60901.02491.02142.17122.07193.34552.74181.9061
C21.45211.51782.36292.05782.07181.11011.10442.16932.15452.2168
C32.37651.51781.38952.75573.27552.18322.14101.10601.11981.8569
O42.60902.36291.38953.13163.44173.33332.67082.05052.09110.9967
H51.02492.05782.75573.13161.65542.41092.93303.78242.69682.4706
H61.02142.07183.27553.44171.65542.61712.29854.13953.72912.6719
H72.17121.11012.18323.33332.41092.61711.78932.56842.45283.2628
H82.07191.10442.14102.67082.93302.29851.78932.43913.05922.5765
H93.34552.16931.10602.05053.78244.13952.56842.43911.78462.7732
H102.74182.15451.11982.09112.69683.72912.45283.05921.78462.4422
H111.90612.21681.85690.99672.47062.67193.26282.57652.77322.4422

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 106.274 N1 C2 H7 115.204
N1 C2 H8 107.495 C2 N1 H5 111.183
C2 N1 H6 112.603 C2 C3 O4 108.646
C2 C3 H9 110.554 C2 C3 H10 108.598
C3 C2 H7 111.412 C3 C2 H8 108.436
C3 O4 H11 100.907 O4 C3 H9 109.992
O4 C3 H10 112.442 H5 N1 H6 107.991
H7 C2 H8 107.792 H9 C3 H10 106.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.647      
2 C -0.193      
3 C -0.018      
4 O -0.518      
5 H 0.278      
6 H 0.282      
7 H 0.119      
8 H 0.153      
9 H 0.129      
10 H 0.092      
11 H 0.324      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.316 1.004 0.500 3.501
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.322 2.843 0.142
y 2.843 -25.630 -0.459
z 0.142 -0.459 -24.372
Traceless
 xyz
x -0.321 2.843 0.142
y 2.843 -0.783 -0.459
z 0.142 -0.459 1.105
Polar
3z2-r22.210
x2-y20.308
xy2.843
xz0.142
yz-0.459


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.479 0.265 0.005
y 0.265 5.182 0.088
z 0.005 0.088 4.801


<r2> (average value of r2) Å2
<r2> 83.148
(<r2>)1/2 9.119