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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-209.013475
Energy at 298.15K-209.022700
HF Energy-209.013475
Nuclear repulsion energy134.483014
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 HF/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 3984 3597 54.63      
2 A 3905 3526 10.11      
3 A 3788 3420 2.78      
4 A 3286 2967 51.62      
5 A 3256 2939 39.37      
6 A 3180 2871 77.79      
7 A 3153 2847 69.53      
8 A 1846 1667 43.47      
9 A 1679 1516 0.52      
10 A 1662 1501 2.39      
11 A 1560 1408 11.60      
12 A 1557 1406 37.27      
13 A 1488 1344 20.80      
14 A 1455 1314 6.57      
15 A 1362 1230 33.75      
16 A 1283 1158 19.70      
17 A 1202 1085 35.37      
18 A 1140 1029 74.46      
19 A 1080 975 5.38      
20 A 974 879 26.48      
21 A 945 854 36.11      
22 A 752 679 298.17      
23 A 577 521 73.29      
24 A 543 490 180.41      
25 A 346 312 0.24      
26 A 254 230 8.77      
27 A 192 174 7.39      

Unscaled Zero Point Vibrational Energy (zpe) 23223.7 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 20968.7 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 HF/6-31G
ABC
0.48180 0.18551 0.15247

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.388 -0.530 0.131
C2 -0.635 0.650 -0.278
C3 0.781 0.566 0.272
O4 1.417 -0.632 -0.165
H5 -1.687 -0.550 1.082
H6 -2.089 -0.848 -0.498
H7 -1.099 1.584 0.035
H8 -0.587 0.657 -1.360
H9 1.385 1.386 -0.085
H10 0.762 0.606 1.357
H11 0.815 -1.368 -0.090

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45892.43402.82220.99650.99462.13602.06753.37742.72282.3669
C21.45891.52152.42242.09692.09981.08861.08212.15842.15132.4924
C32.43401.52151.42492.82683.29112.15092.13091.07931.08661.9679
O42.82222.42241.42493.34593.52893.35862.66552.02002.06900.9541
H50.99652.09692.82683.34591.65702.44832.93713.81382.72152.8810
H60.99462.09983.29113.52891.65702.67962.29504.15143.69932.9786
H72.13601.08862.15093.35862.44832.67961.75102.49452.48293.5204
H82.06751.08212.13092.66552.93712.29501.75102.45833.03352.7713
H93.37742.15841.07932.02003.81384.15142.49452.45831.75442.8128
H102.72282.15131.08662.06902.72153.69932.48293.03351.75442.4486
H112.36692.49241.96790.95412.88102.97863.52042.77132.81282.4486

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 109.490 N1 C2 H7 113.151
N1 C2 H8 107.987 C2 N1 H5 116.025
C2 N1 H6 116.424 C2 C3 O4 110.565
C2 C3 H9 111.036 C2 C3 H10 110.034
C3 C2 H7 109.876 C3 C2 H8 108.681
C3 O4 H11 110.044 O4 C3 H9 106.723
O4 C3 H10 110.216 H5 N1 H6 112.650
H7 C2 H8 107.532 H9 C3 H10 108.191
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.884      
2 C -0.135      
3 C 0.064      
4 O -0.763      
5 H 0.329      
6 H 0.337      
7 H 0.143      
8 H 0.181      
9 H 0.170      
10 H 0.136      
11 H 0.423      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.386 1.090 0.679 3.621
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.121 2.758 0.920
y 2.758 -24.370 -0.175
z 0.920 -0.175 -24.251
Traceless
 xyz
x -3.810 2.758 0.920
y 2.758 1.816 -0.175
z 0.920 -0.175 1.994
Polar
3z2-r23.988
x2-y2-3.751
xy2.758
xz0.920
yz-0.175


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.362 0.372 -0.059
y 0.372 4.545 0.069
z -0.059 0.069 4.146


<r2> (average value of r2) Å2
<r2> 87.644
(<r2>)1/2 9.362