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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: HF/cc-pVDZ

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

Conformer 2 (C1 OH out)

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

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HF/cc-pVDZ
 hartrees
Energy at 0K-209.124519
Energy at 298.15K-209.133871
HF Energy-209.124519
Nuclear repulsion energy135.091466
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/cc-pVDZ
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 4101 3723 83.85      
2 A 3797 3448 3.38      
3 A 3717 3375 1.06      
4 A 3240 2942 71.26      
5 A 3224 2927 45.76      
6 A 3139 2850 99.43      
7 A 3120 2833 73.19      
8 A 1785 1620 29.52      
9 A 1623 1473 0.25      
10 A 1606 1458 5.05      
11 A 1576 1431 66.57      
12 A 1528 1388 33.68      
13 A 1483 1346 7.91      
14 A 1434 1302 3.33      
15 A 1357 1232 31.49      
16 A 1280 1162 7.75      
17 A 1224 1111 87.19      
18 A 1161 1054 19.90      
19 A 1094 993 25.60      
20 A 1022 928 70.45      
21 A 944 857 21.73      
22 A 909 825 64.48      
23 A 575 522 35.31      
24 A 521 473 131.60      
25 A 348 316 0.96      
26 A 294 267 12.44      
27 A 202 184 5.59      

Unscaled Zero Point Vibrational Energy (zpe) 23150.1 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 21020.3 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/cc-pVDZ
ABC
0.49758 0.18520 0.15370

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.376 -0.559 0.116
C2 -0.634 0.634 -0.275
C3 0.780 0.543 0.275
O4 1.425 -0.611 -0.172
H5 -1.651 -0.502 1.082
H6 -2.225 -0.644 -0.416
H7 -1.099 1.573 0.053
H8 -0.581 0.656 -1.366
H9 1.367 1.401 -0.054
H10 0.747 0.573 1.373
H11 0.796 -1.318 -0.107

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45832.42622.81621.00691.00492.15042.07393.37572.71482.3110
C21.45831.51932.40762.04152.04561.09811.09202.15422.15102.4245
C32.42621.51931.39482.76653.30332.15442.13471.09091.09931.8991
O42.81622.40761.39483.32413.65793.34502.65602.01562.06080.9488
H51.00692.04152.76653.32411.61052.38062.91163.74492.64442.8406
H61.00492.04563.30333.65791.61052.52992.30044.14903.67613.1096
H72.15041.09812.15443.34502.38062.52991.76662.47492.48043.4597
H82.07391.09202.13472.65602.91162.30041.76662.46413.04522.7154
H93.37572.15421.09092.01563.74494.14902.47492.46411.76282.7784
H102.71482.15101.09932.06082.64443.67612.48043.04521.76282.4017
H112.31102.42451.89910.94882.84063.10963.45972.71542.77842.4017

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 109.120 N1 C2 H7 113.788
N1 C2 H8 107.962 C2 N1 H5 110.484
C2 N1 H6 110.951 C2 C3 O4 111.350
C2 C3 H9 110.154 C2 C3 H10 109.411
C3 C2 H7 109.746 C3 C2 H8 108.555
C3 O4 H11 106.703 O4 C3 H9 107.743
O4 C3 H10 110.886 H5 N1 H6 106.360
H7 C2 H8 107.528 H9 C3 H10 107.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.300      
2 C 0.029      
3 C 0.223      
4 O -0.377      
5 H 0.093      
6 H 0.098      
7 H 0.012      
8 H 0.038      
9 H 0.026      
10 H 0.000      
11 H 0.159      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.796 1.025 0.648 3.048
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.397 1.576 0.367
y 1.576 -25.112 -0.303
z 0.367 -0.303 -24.387
Traceless
 xyz
x -1.647 1.576 0.367
y 1.576 0.280 -0.303
z 0.367 -0.303 1.367
Polar
3z2-r22.735
x2-y2-1.285
xy1.576
xz0.367
yz-0.303


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.944 0.283 0.015
y 0.283 4.763 0.011
z 0.015 0.011 4.502


<r2> (average value of r2) Å2
<r2> 86.931
(<r2>)1/2 9.324